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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:00:29 UTC

Update Date

2021-09-26 23:07:41 UTC

HMDB ID

HMDB0254011

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lenvatinib

Description

Lenvatinib, also known as e 7080 or unii-ee083865g2, belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups. Lenvatinib is a very strong basic compound (based on its pKa). The substance is almost completely (98–99%) bound to plasma proteins, mainly albumin. In August 2018, the FDA lenvatinib for first-line treatment of patients with unresectable hepatocellular carcinoma (HCC). Lenvatinib is approved (since 2015) for the treatment of differentiated thyroid cancer that is either locally recurrent or metastatic, progressive, and did not respond to treatment with radioactive iodine (radioiodine). Lenvatinib is absorbed quickly from the gut, reaching peak blood plasma concentrations after one to four hours (three to seven hours if taken with food). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lenvatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lenvatinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533006221509422D          

 30 33  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24  7  2  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  4  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
M  END

HMDB0254011
     RDKit          3D
Lenvatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.8444    0.5948   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -0.0826   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    0.1090   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.9220   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.0792   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.8772   -1.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.0416   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.3958   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.5845    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1044    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.0358    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.8297    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.6930    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.2899    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    0.4079    1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.4628    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.8325    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.0350   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -0.7434   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -0.0637   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -0.5045   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.1452    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.4060    2.9469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.0294    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4211   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.3979    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.5458    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.3890    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -1.5620    1.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -2.0552    2.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4986    0.2019   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371    0.5106   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963    1.6769   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    1.4310   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.6787   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.5236   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.6153   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -1.3819   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    1.1670    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.4977    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852   -1.7770   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -0.5707   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.0356   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    0.2535   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -1.4301   -3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.7288    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.9032    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -2.1739    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -2.9656    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
 30 49  1  0
M  END


  Mrv1533006221509422D          

 30 33  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24  7  2  0  0  0  0
 24 17  1  0  0  0  0
 25 11  1  4  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254011

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)

> <INCHI_KEY>
WOSKHXYHFSIKNG-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O4

> <MOLECULAR_WEIGHT>
426.86

> <EXACT_MASS>
426.1094828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73584234935147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-chloro-4-[(cyclopropyl-C-hydroxycarbonimidoyl)amino]phenoxy}-7-methoxyquinoline-6-carboximidic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.1634810630560737

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.152873790730688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.558385064713604

> <JCHEM_PKA_STRONGEST_BASIC>
6.0953494223761435

> <JCHEM_POLAR_SURFACE_AREA>
120.05000000000001

> <JCHEM_REFRACTIVITY>
123.6724

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-chloro-4-[(cyclopropyl-C-hydroxycarbonimidoyl)amino]phenoxy}-7-methoxyquinoline-6-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254011
     RDKit          3D
Lenvatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.8444    0.5948   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -0.0826   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    0.1090   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.9220   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.0792   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.8772   -1.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.0416   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.3958   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.5845    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1044    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.0358    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.8297    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.6930    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.2899    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    0.4079    1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.4628    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.8325    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.0350   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -0.7434   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -0.0637   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -0.5045   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.1452    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.4060    2.9469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.0294    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4211   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.3979    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.5458    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.3890    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -1.5620    1.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -2.0552    2.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4986    0.2019   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371    0.5106   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963    1.6769   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    1.4310   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.6787   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.5236   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.6153   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -1.3819   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    1.1670    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.4977    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852   -1.7770   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -0.5707   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.0356   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    0.2535   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -1.4301   -3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.7288    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.9032    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -2.1739    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -2.9656    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
 30 49  1  0
M  END

HEADER    PROTEIN                                 22-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-15         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.208   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.438   2.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -2.667   1.540   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3   11                                                       
CONECT    3    2   11                                                       
CONECT    4    5   12                                                       
CONECT    5    4   16                                                       
CONECT    6    7   18                                                       
CONECT    7    6   24                                                       
CONECT    8   12   15                                                       
CONECT    9   13   14                                                       
CONECT   10   17   19                                                       
CONECT   11    2    3   25                                                  
CONECT   12    4    8   30                                                  
CONECT   13    9   17   18                                                  
CONECT   14    9   19   20                                                  
CONECT   15    8   16   22                                                  
CONECT   16    5   15   26                                                  
CONECT   17   10   13   24                                                  
CONECT   18    6   13   30                                                  
CONECT   19   10   14   29                                                  
CONECT   20   14   23   27                                                  
CONECT   21   25   26   28                                                  
CONECT   22   15                                                            
CONECT   23   20                                                            
CONECT   24    7   17                                                       
CONECT   25   11   21                                                       
CONECT   26   16   21                                                       
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   19                                                       
CONECT   30   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254011
HETATM    1  C1  UNL     1      -7.844   0.595  -1.255  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.115  -0.083  -0.249  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.738   0.109  -0.216  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.083   0.922  -1.117  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.698   1.079  -1.039  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.080   1.877  -1.929  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.748   2.042  -1.870  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.007   1.396  -0.902  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.607   0.584   0.008  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.943  -0.104   1.016  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.423   0.036   1.111  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.233  -0.830   0.422  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.602  -0.693   0.515  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.204   0.290   1.282  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.618   0.408   1.360  1.00  0.00           N  
HETATM   16  C12 UNL     1       5.498  -0.463   0.666  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.409  -1.832   0.947  1.00  0.00           O  
HETATM   18  N3  UNL     1       6.317   0.035  -0.171  1.00  0.00           N  
HETATM   19  C13 UNL     1       7.264  -0.743  -0.942  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.452  -0.064  -1.540  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.347  -0.505  -2.425  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.367   1.145   1.963  1.00  0.00           C  
HETATM   23 CL1  UNL     1       3.116   2.406   2.947  1.00  0.00          CL  
HETATM   24  C17 UNL     1       0.980   1.029   1.887  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.983   0.421  -0.060  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.645  -0.398   0.847  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.007  -0.546   0.762  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.714  -1.389   1.691  1.00  0.00           C  
HETATM   29  N4  UNL     1      -6.992  -1.562   1.654  1.00  0.00           N  
HETATM   30  O4  UNL     1      -5.006  -2.055   2.678  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.499   0.202  -2.229  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.937   0.511  -1.113  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.596   1.677  -1.250  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.643   1.431  -1.876  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.219   2.679  -2.573  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.073   1.524  -0.848  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.798  -1.615  -0.191  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.238  -1.382  -0.033  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.005   1.167   1.953  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.425  -2.498   0.174  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.485  -1.777  -0.559  1.00  0.00           H  
HETATM   42  H12 UNL     1       9.412  -0.571  -1.650  1.00  0.00           H  
HETATM   43  H13 UNL     1       8.495   1.036  -1.363  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.678   0.253  -2.878  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.427  -1.430  -3.031  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.364   1.729   2.443  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.056  -0.903   1.606  1.00  0.00           H  
HETATM   48  H18 UNL     1      -7.495  -2.174   2.330  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.574  -2.966   2.466  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   34
CONECT    5    6    6   25
CONECT    6    7
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   25   25
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   22
CONECT   15   16   39
CONECT   16   17   18   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   21   41
CONECT   20   21   42   43
CONECT   21   44   45
CONECT   22   23   24   24
CONECT   24   46
CONECT   25   26
CONECT   26   27   27   47
CONECT   27   28
CONECT   28   29   29   30
CONECT   29   48
CONECT   30   49
END

HMDB0254011
     RDKit          3D
Lenvatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -7.8444    0.5948   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152   -0.0826   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    0.1090   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827    0.9220   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    1.0792   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    1.8772   -1.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.0416   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.3958   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.5845    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.1044    1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.0358    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.8297    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.6930    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.2899    1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    0.4079    1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.4628    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.8325    0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.0350   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642   -0.7434   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -0.0637   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474   -0.5045   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.1452    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.4060    2.9469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.0294    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4211   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452   -0.3979    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -0.5458    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.3890    1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919   -1.5620    1.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -2.0552    2.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4986    0.2019   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371    0.5106   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963    1.6769   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6426    1.4310   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.6787   -2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    1.5236   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.6153   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -1.3819   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    1.1670    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251   -2.4977    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852   -1.7770   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -0.5707   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.0356   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    0.2535   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -1.4301   -3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.7288    2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.9032    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945   -2.1739    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -2.9656    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  1  0
 22 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 29 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-Chloro-4-(n'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide	ChEBI
e 7080	ChEBI
e7080	ChEBI
UNII-ee083865g2	ChEBI
4-(3-chloro-4-((Cyclopropylaminocarbonyl)amino)phenoxy)-7-methoxy-6-quinolinecarboxamide	MeSH
Lenvima	MeSH

Chemical Formula

C₂₁H₁₉ClN₄O₄

Average Molecular Weight

426.86

Monoisotopic Molecular Weight

426.1094828

IUPAC Name

4-{3-chloro-4-[(cyclopropyl-C-hydroxycarbonimidoyl)amino]phenoxy}-7-methoxyquinoline-6-carboximidic acid

Traditional Name

4-{3-chloro-4-[(cyclopropyl-C-hydroxycarbonimidoyl)amino]phenoxy}-7-methoxyquinoline-6-carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N

InChI Identifier

InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)

InChI Key

WOSKHXYHFSIKNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline carboxamides

Alternative Parents

Substituents

Quinoline-6-carboxamide
Diaryl ether
N-phenylurea
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Carbonic acid derivative
Urea
Azacycle
Carboxylic acid derivative
Ether
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:85994 )
quinolines (CHEBI:85994 )
ureas (CHEBI:85994 )
monocarboxylic acid amide (CHEBI:85994 )
cyclopropanes (CHEBI:85994 )
monochlorobenzenes (CHEBI:85994 )
aromatic amide (CHEBI:85994 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	2.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	6.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.67 m³·mol⁻¹	ChemAxon
Polarizability	42.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.509	30932474
DeepCCS	[M-H]-	193.151	30932474
DeepCCS	[M-2H]-	226.482	30932474
DeepCCS	[M+Na]+	201.711	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	195.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lenvatinib	COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N	5161.9	Standard polar	33892256
Lenvatinib	COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N	3813.0	Standard non polar	33892256
Lenvatinib	COC1=C(C=C2C(OC3=CC(Cl)=C(NC(O)=NC4CC4)C=C3)=CC=NC2=C1)C(O)=N	4225.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lenvatinib,3TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C	3669.2	Semi standard non polar	33892256
Lenvatinib,3TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C	3196.9	Standard non polar	33892256
Lenvatinib,3TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C	4933.5	Standard polar	33892256
Lenvatinib,3TMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3762.6	Semi standard non polar	33892256
Lenvatinib,3TMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3216.0	Standard non polar	33892256
Lenvatinib,3TMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	5160.6	Standard polar	33892256
Lenvatinib,3TMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C	3591.7	Semi standard non polar	33892256
Lenvatinib,3TMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C	3259.2	Standard non polar	33892256
Lenvatinib,3TMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C	4929.0	Standard polar	33892256
Lenvatinib,3TMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Lenvatinib,3TMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3293.0	Standard non polar	33892256
Lenvatinib,3TMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	4950.0	Standard polar	33892256
Lenvatinib,4TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3575.4	Semi standard non polar	33892256
Lenvatinib,4TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	3122.5	Standard non polar	33892256
Lenvatinib,4TMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C)O[Si](C)(C)C	4535.6	Standard polar	33892256
Lenvatinib,3TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C(C)(C)C	4280.1	Semi standard non polar	33892256
Lenvatinib,3TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C(C)(C)C	3697.8	Standard non polar	33892256
Lenvatinib,3TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N)O[Si](C)(C)C(C)(C)C	4849.3	Standard polar	33892256
Lenvatinib,3TBDMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4335.0	Semi standard non polar	33892256
Lenvatinib,3TBDMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3677.6	Standard non polar	33892256
Lenvatinib,3TBDMS,isomer #2	COC1=CC2=NC=CC(OC3=CC=C(NC(=NC4CC4)O[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5032.8	Standard polar	33892256
Lenvatinib,3TBDMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C(C)(C)C	4210.5	Semi standard non polar	33892256
Lenvatinib,3TBDMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C(C)(C)C	3755.0	Standard non polar	33892256
Lenvatinib,3TBDMS,isomer #3	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(O)=N[Si](C)(C)C(C)(C)C	4892.8	Standard polar	33892256
Lenvatinib,3TBDMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4286.8	Semi standard non polar	33892256
Lenvatinib,3TBDMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3809.2	Standard non polar	33892256
Lenvatinib,3TBDMS,isomer #4	COC1=CC2=NC=CC(OC3=CC=C(N(C(O)=NC4CC4)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4934.9	Standard polar	33892256
Lenvatinib,4TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4288.6	Semi standard non polar	33892256
Lenvatinib,4TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3739.4	Standard non polar	33892256
Lenvatinib,4TBDMS,isomer #1	COC1=CC2=NC=CC(OC3=CC=C(N(C(=NC4CC4)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C3)=C2C=C1C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4615.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5869200000-75491f68cd3120aa8532	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lenvatinib GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 10V, Positive-QTOF	splash10-056r-6003900000-04cb6f15c2a0a0f71843	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 20V, Positive-QTOF	splash10-0a4i-9015300000-e10b9619aa1a1b37cd46	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 40V, Positive-QTOF	splash10-0a4r-9001000000-96f3b3d2ef3192e9dbd4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 10V, Negative-QTOF	splash10-056u-7009700000-e3f3c5860d7691f9857d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 20V, Negative-QTOF	splash10-052f-8019200000-3d0288e1da4b9e37dc46	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 40V, Negative-QTOF	splash10-052f-9212000000-b47fa72109a9da8633f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 10V, Positive-QTOF	splash10-004i-0001900000-16289db81484777d708c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 20V, Positive-QTOF	splash10-0a4i-9001100000-bfb4b6470a19c9710605	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 40V, Positive-QTOF	splash10-0a6r-5129200000-dc7c18864a3c85c7403b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 10V, Negative-QTOF	splash10-0g29-4009500000-394985c4da8780f25064	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 20V, Negative-QTOF	splash10-0006-9117200000-38e8e55ae37e20d85ccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lenvatinib 40V, Negative-QTOF	splash10-001i-9001100000-9322f1b2183c87325b7b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09078

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lenvatinib

METLIN ID

Not Available

PubChem Compound

9823820

PDB ID

Not Available

ChEBI ID

85994

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lenvatinib (HMDB0254011)

MOL for HMDB0254011 (Lenvatinib)

3D MOL for HMDB0254011 (Lenvatinib)

3D SDF for HMDB0254011 (Lenvatinib)

3D-SDF for HMDB0254011 (Lenvatinib)

PDB for HMDB0254011 (Lenvatinib)

3D PDB for HMDB0254011 (Lenvatinib)

SMILES for HMDB0254011 (Lenvatinib)

INCHI for HMDB0254011 (Lenvatinib)

Structure for HMDB0254011 (Lenvatinib)

3D Structure for HMDB0254011 (Lenvatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra