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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:03:20 UTC

Update Date

2021-09-26 23:07:43 UTC

HMDB ID

HMDB0254022

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lestaurtinib

Description

Lestaurtinib belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review a significant number of articles have been published on Lestaurtinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lestaurtinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lestaurtinib 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


  Mrv1652309112115032D          

 33 40  0  0  0  0            999 V2000
    4.4524    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    2.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    4.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    5.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    5.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
  7 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0254022
     RDKit          3D
Lestaurtinib
 54 61  0  0  0  0  0  0  0  0999 V2000
   -3.0782    1.2002    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.3866    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6710    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.7980    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.7224   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.3463   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5250    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.3892   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.3508   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.8831    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -2.9499    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.2853    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -5.2214    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -4.8439    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -3.5066    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -2.5844    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.2304    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.2784   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.0493   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4395   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.6160   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.8834   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    4.9278   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    4.7015   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.4481    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    2.4137    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.0786    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.5001    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.8149    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.8400   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    0.9465   -1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3782   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.3257   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    1.4803    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    0.5384    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.9521    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -2.7203    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.8062   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -2.5253   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145   -0.4048   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.3365   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.6818   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    0.1129   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -4.5427    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -6.2460    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -5.5780    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.2922   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    3.9984   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    5.9201   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    5.5153   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.2523    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.3867   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.5987   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.2372   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
  6  2  1  0
 29 10  1  0
 27  2  1  0
 16 11  1  0
 29 17  1  0
 32 18  1  0
 28 20  1  0
 26 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
M  END


  Mrv1652309112115032D          

 33 40  0  0  0  0            999 V2000
    4.4524    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    2.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    4.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835    3.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    5.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    5.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
  7 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(CC1(O)CO)N1C3=CC=CC=C3C3=C4C(=O)NCC4=C4C5=CC=CC=C5N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)

> <INCHI_KEY>
UIARLYUEJFELEN-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O4

> <MOLECULAR_WEIGHT>
439.471

> <EXACT_MASS>
439.153206168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.082221791003725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.8648497073333328

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.476905594047267

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.259962876734125

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4854313280060243

> <JCHEM_POLAR_SURFACE_AREA>
88.65

> <JCHEM_REFRACTIVITY>
121.40820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254022
     RDKit          3D
Lestaurtinib
 54 61  0  0  0  0  0  0  0  0999 V2000
   -3.0782    1.2002    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.3866    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6710    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.7980    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.7224   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.3463   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5250    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.3892   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.3508   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.8831    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -2.9499    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.2853    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -5.2214    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -4.8439    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -3.5066    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -2.5844    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.2304    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.2784   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.0493   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4395   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.6160   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.8834   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    4.9278   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    4.7015   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.4481    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    2.4137    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.0786    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.5001    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.8149    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.8400   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    0.9465   -1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3782   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.3257   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    1.4803    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    0.5384    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.9521    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -2.7203    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.8062   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -2.5253   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145   -0.4048   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.3365   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.6818   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    0.1129   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -4.5427    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -6.2460    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -5.5780    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.2922   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    3.9984   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    5.9201   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    5.5153   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.2523    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.3867   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.5987   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.2372   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
  6  2  1  0
 29 10  1  0
 27  2  1  0
 16 11  1  0
 29 17  1  0
 32 18  1  0
 28 20  1  0
 26 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.311   1.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.839   2.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.289   0.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.666   0.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.122   2.332   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.477   2.483   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.709   3.939   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.271   4.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.883   3.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.388   4.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.272   6.332   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.117   6.999   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.388   6.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.899   6.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.726   7.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.266   7.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.079   6.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.592   6.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.863   6.999   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.252   6.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.370   4.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.099   3.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.710   4.593   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.254   3.938   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.273   5.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.686   5.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.748   9.352   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.506  10.262   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.257   9.363   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.794   9.845   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.676   0.116   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.948   0.983   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.443  -0.748   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   24                                             
CONECT    3    2    4   31   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   26                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   14    7                                                  
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29                                                            
CONECT   31    3   32                                                       
CONECT   32   31                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   80    0
END

COMPND    HMDB0254022
HETATM    1  C1  UNL     1      -3.078   1.200   1.729  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.041   0.387   1.013  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.668  -0.671   1.865  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.426  -1.798   1.149  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.177  -1.722  -0.160  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.772  -0.346  -0.085  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.127  -0.525   0.222  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.715   0.389  -1.399  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.338  -0.351  -2.373  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.002  -1.883   0.773  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.776  -2.950   0.735  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.493  -4.285   1.046  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.494  -5.221   0.922  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.750  -4.844   0.498  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.047  -3.507   0.183  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.038  -2.584   0.311  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.013  -1.230   0.085  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.917  -0.278  -0.358  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.493   1.049  -0.485  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.205   1.439  -0.183  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.487   2.616  -0.211  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.896   3.883  -0.593  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.002   4.928  -0.559  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.296   4.702  -0.148  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.730   3.448   0.238  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.819   2.414   0.200  1.00  0.00           C  
HETATM   27  N2  UNL     1      -0.905   1.079   0.493  1.00  0.00           N  
HETATM   28  C23 UNL     1       0.305   0.500   0.258  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.705  -0.815   0.387  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.645   1.840  -0.970  1.00  0.00           C  
HETATM   31  N3  UNL     1       4.742   0.947  -1.116  1.00  0.00           N  
HETATM   32  C26 UNL     1       4.298  -0.378  -0.738  1.00  0.00           C  
HETATM   33  O4  UNL     1       5.098  -1.326  -0.792  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.957   1.480   1.166  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.562   0.538   2.557  1.00  0.00           H  
HETATM   36  H3  UNL     1      -2.590   1.952   2.371  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.765  -2.720   1.655  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.548  -1.806  -1.046  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.957  -2.525  -0.248  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.714  -0.405  -0.556  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.283   1.337  -1.273  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.687   0.682  -1.691  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.098   0.113  -2.802  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.511  -4.543   1.377  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.241  -6.246   1.171  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.538  -5.578   0.400  1.00  0.00           H  
HETATM   47  H14 UNL     1       4.040  -3.292  -0.138  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.920   3.998  -0.906  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.313   5.920  -0.856  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.979   5.515  -0.126  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.733   3.252   0.539  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.410   2.387  -1.902  1.00  0.00           H  
HETATM   53  H20 UNL     1       3.924   2.599  -0.183  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.694   1.237  -1.444  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    6   27
CONECT    3    4
CONECT    4    5   10   37
CONECT    5    6   38   39
CONECT    6    7    8
CONECT    7   40
CONECT    8    9   41   42
CONECT    9   43
CONECT   10   11   29
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17
CONECT   17   18   18   29
CONECT   18   19   32
CONECT   19   20   20   30
CONECT   20   21   28
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   52   53
CONECT   31   32   54
CONECT   32   33   33
END

HMDB0254022
     RDKit          3D
Lestaurtinib
 54 61  0  0  0  0  0  0  0  0999 V2000
   -3.0782    1.2002    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.3866    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.6710    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260   -1.7980    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.7224   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -0.3463   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.5250    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.3892   -1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -0.3508   -2.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.8831    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -2.9499    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.2853    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -5.2214    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -4.8439    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -3.5066    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -2.5844    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.2304    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.2784   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.0493   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4395   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.6160   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.8834   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    4.9278   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    4.7015   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    3.4481    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    2.4137    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049    1.0786    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.5001    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.8149    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.8400   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424    0.9465   -1.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3782   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.3257   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    1.4803    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    0.5384    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.9521    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -2.7203    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -1.8062   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -2.5253   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145   -0.4048   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.3365   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.6818   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    0.1129   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -4.5427    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -6.2460    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -5.5780    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -3.2922   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    3.9984   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    5.9201   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    5.5153   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    3.2523    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.3867   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.5987   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.2372   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
  6  2  1  0
 29 10  1  0
 27  2  1  0
 16 11  1  0
 29 17  1  0
 32 18  1  0
 28 20  1  0
 26 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁N₃O₄

Average Molecular Weight

439.471

Monoisotopic Molecular Weight

439.153206168

IUPAC Name

16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

Traditional Name

16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

CAS Registry Number

Not Available

SMILES

CC12OC(CC1(O)CO)N1C3=CC=CC=C3C3=C4C(=O)NCC4=C4C5=CC=CC=C5N2C4=C13

InChI Identifier

InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)

InChI Key

UIARLYUEJFELEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Oxolane
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Oxacycle
Azacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.28	ALOGPS
logP	2.86	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	121.41 m³·mol⁻¹	ChemAxon
Polarizability	47.08 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	238.652	30932474
DeepCCS	[M+Na]+	213.823	30932474
AllCCS	[M+H]+	204.1	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lestaurtinib	CC12OC(CC1(O)CO)N1C3=CC=CC=C3C3=C4C(=O)NCC4=C4C5=CC=CC=C5N2C4=C13	5123.7	Standard polar	33892256
Lestaurtinib	CC12OC(CC1(O)CO)N1C3=CC=CC=C3C3=C4C(=O)NCC4=C4C5=CC=CC=C5N2C4=C13	3505.4	Standard non polar	33892256
Lestaurtinib	CC12OC(CC1(O)CO)N1C3=CC=CC=C3C3=C4C(=O)NCC4=C4C5=CC=CC=C5N2C4=C13	4633.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lestaurtinib,3TMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C)O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	4119.4	Semi standard non polar	33892256
Lestaurtinib,3TMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C)O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	3834.1	Standard non polar	33892256
Lestaurtinib,3TMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C)O[Si](C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	4382.3	Standard polar	33892256
Lestaurtinib,3TBDMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C(C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	4608.8	Semi standard non polar	33892256
Lestaurtinib,3TBDMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C(C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	4470.9	Standard non polar	33892256
Lestaurtinib,3TBDMS,isomer #1	CC12OC(CC1(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1C3=CC=CC=C3C3=C4C(=O)N([Si](C)(C)C(C)(C)C)CC4=C4C5=CC=CC=C5N2C4=C31	4559.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9002200000-61f3ddb00f28d002c855	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lestaurtinib GC-MS (TBDMS_2_3) - 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 - Lestaurtinib 10V, Positive-QTOF	splash10-0006-0000900000-683033d24888c2670920	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lestaurtinib 20V, Positive-QTOF	splash10-01ox-0005900000-b5b2890f7e587e28f55d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lestaurtinib 40V, Positive-QTOF	splash10-03gr-0009000000-6b1d26ce9570dc011ad2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lestaurtinib 10V, Negative-QTOF	splash10-000i-0001900000-1d5e37ac73165ba967ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lestaurtinib 20V, Negative-QTOF	splash10-000i-0002900000-93e0f220415faa7e6b56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lestaurtinib 40V, Negative-QTOF	splash10-0a6r-4409300000-79534e4f8a1f5df6b7c5	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8043513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lestaurtinib

METLIN ID

Not Available

PubChem Compound

9867822

PDB ID

Not Available

ChEBI ID

Not Available

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 Lestaurtinib (HMDB0254022)

MOL for HMDB0254022 (Lestaurtinib)

3D MOL for HMDB0254022 (Lestaurtinib)

3D SDF for HMDB0254022 (Lestaurtinib)

3D-SDF for HMDB0254022 (Lestaurtinib)

PDB for HMDB0254022 (Lestaurtinib)

3D PDB for HMDB0254022 (Lestaurtinib)

SMILES for HMDB0254022 (Lestaurtinib)

INCHI for HMDB0254022 (Lestaurtinib)

Structure for HMDB0254022 (Lestaurtinib)

3D Structure for HMDB0254022 (Lestaurtinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra