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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:38:10 UTC

Update Date

2021-09-26 23:16:03 UTC

HMDB ID

HMDB0258851

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tesevatinib

Description

Tesevatinib belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a small amount of articles have been published on Tesevatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tesevatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tesevatinib 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


  Mrv1652309112122382D          

 33 37  0  0  0  0            999 V2000
   -5.0568    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.0580    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
   -2.8971    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 16 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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0258851
     RDKit          3D
Tesevatinib
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.8754    1.7414   -2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.8076   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.2272   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.5572   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0114    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.6965    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.7987    1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.4738    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.1686    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -2.8454    3.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -2.7825    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -3.6390    3.5383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -2.0908    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274   -2.0764    0.8526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -1.4484    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992   -0.7668   -0.0180 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.2229    3.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.1353    3.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.4734    2.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.0828    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.7514    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.3398   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.9683   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.4468   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.4927   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    2.2840   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    1.3846   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    0.5621   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284   -0.7865   -1.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -1.6947   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.9508   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.3973    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.7472    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.6998   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.3410   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.2727   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.5045   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.3349    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.2725    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -3.3880    4.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.5896    4.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7985    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.1369   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    3.1053   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.7812   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    2.5479   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    3.1843   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    1.9087   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.9413   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.6606   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.4161   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -2.7414   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.4744   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -1.6074    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4623   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    0.5242    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.1982    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.3493    1.0759 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 22  3  1  0
 33 25  1  0
 20  5  1  0
 32 27  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
M  END


  Mrv1652309112122382D          

 33 37  0  0  0  0            999 V2000
   -5.0568    2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.0580    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
   -2.8971    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 16 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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258851

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC2CC3CN(C)CC3C2)C=C2N=CN=C(NC3=C(F)C(Cl)=C(Cl)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
HVXKQKFEHMGHSL-UHFFFAOYSA-N

> <FORMULA>
C24H25Cl2FN4O2

> <MOLECULAR_WEIGHT>
491.39

> <EXACT_MASS>
490.1338596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.903815493878085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-({2-methyl-octahydrocyclopenta[c]pyrrol-5-yl}methoxy)quinazolin-4-amine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.248521227

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007334390111058

> <JCHEM_PKA_STRONGEST_BASIC>
9.843917720073387

> <JCHEM_POLAR_SURFACE_AREA>
59.510000000000005

> <JCHEM_REFRACTIVITY>
127.7627

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-({2-methyl-hexahydro-1H-cyclopenta[c]pyrrol-5-yl}methoxy)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258851
     RDKit          3D
Tesevatinib
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.8754    1.7414   -2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.8076   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.2272   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.5572   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0114    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.6965    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.7987    1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.4738    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.1686    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -2.8454    3.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -2.7825    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -3.6390    3.5383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -2.0908    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274   -2.0764    0.8526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -1.4484    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992   -0.7668   -0.0180 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.2229    3.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.1353    3.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.4734    2.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.0828    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.7514    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.3398   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.9683   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.4468   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.4927   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    2.2840   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    1.3846   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    0.5621   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284   -0.7865   -1.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -1.6947   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.9508   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.3973    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.7472    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.6998   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.3410   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.2727   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.5045   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.3349    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.2725    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -3.3880    4.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.5896    4.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7985    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.1369   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    3.1053   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.7812   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    2.5479   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    3.1843   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    1.9087   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.9413   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.6606   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.4161   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -2.7414   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.4744   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -1.6074    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4623   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    0.5242    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.1982    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.3493    1.0759 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 22  3  1  0
 33 25  1  0
 20  5  1  0
 32 27  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  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      -9.439   5.450   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.106   4.680   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.699   5.306   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.668   4.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.162   3.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.408   1.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.438   2.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.945   3.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   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  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -2.667  -7.700   0.000  0.00  0.00          Cl+0
HETATM   30 Cl   UNK     0       0.000  -9.240   0.000  0.00  0.00          Cl+0
HETATM   31  F   UNK     0       2.667  -7.700   0.000  0.00  0.00           F+0
HETATM   32  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8    2                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   13   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0258851
HETATM    1  C1  UNL     1       2.875   1.741  -2.693  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.625   1.808  -2.034  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.442   1.227  -0.786  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.423   0.557  -0.100  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.226  -0.011   1.134  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.258  -0.696   1.808  1.00  0.00           C  
HETATM    7  N1  UNL     1       4.542  -0.799   1.231  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.619  -1.474   1.818  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.563  -2.169   2.976  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.665  -2.845   3.528  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.855  -2.783   2.833  1.00  0.00           C  
HETATM   12 CL1  UNL     1       9.234  -3.639   3.538  1.00  0.00          CL  
HETATM   13  C10 UNL     1       7.972  -2.091   1.649  1.00  0.00           C  
HETATM   14 CL2  UNL     1       9.527  -2.076   0.853  1.00  0.00          CL  
HETATM   15  C11 UNL     1       6.863  -1.448   1.156  1.00  0.00           C  
HETATM   16  F1  UNL     1       6.999  -0.767  -0.018  1.00  0.00           F  
HETATM   17  N2  UNL     1       2.975  -1.223   3.005  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.783  -1.135   3.588  1.00  0.00           C  
HETATM   19  N3  UNL     1       0.790  -0.473   2.935  1.00  0.00           N  
HETATM   20  C13 UNL     1       0.987   0.083   1.734  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.015   0.751   1.065  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.161   1.340  -0.195  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.773   1.968  -0.834  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.973   2.447  -1.024  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.136   1.493  -1.101  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.420   2.284  -1.355  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.530   1.385  -0.845  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.995   0.562  -2.022  1.00  0.00           C  
HETATM   29  N4  UNL     1      -6.128  -0.787  -1.534  1.00  0.00           N  
HETATM   30  C21 UNL     1      -5.878  -1.695  -2.643  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.152  -0.951  -0.479  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.901   0.397   0.112  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.422   0.747   0.181  1.00  0.00           C  
HETATM   34  H1  UNL     1       3.172   0.700  -2.903  1.00  0.00           H  
HETATM   35  H2  UNL     1       2.757   2.341  -3.642  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.623   2.273  -2.041  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.397   0.505  -0.614  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.731  -0.335   0.281  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.676  -2.273   3.577  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.575  -3.388   4.455  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.630  -1.590   4.566  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.959   0.798   1.590  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.267   3.137  -0.142  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.090   3.105  -1.964  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.030   0.781  -1.930  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.548   2.548  -2.411  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.401   3.184  -0.725  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.357   1.909  -0.374  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.983   0.941  -2.351  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.314   0.661  -2.888  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.892  -1.416  -3.077  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.913  -2.741  -2.285  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.637  -1.474  -3.420  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.626  -1.607   0.299  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.244  -1.462  -0.813  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.305   0.524   1.138  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.862  -0.198   0.247  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.192   1.349   1.076  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   37
CONECT    5    6    6   20
CONECT    6    7   17
CONECT    7    8   38
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   16
CONECT   17   18   18
CONECT   18   19   41
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   24
CONECT   24   25   43   44
CONECT   25   26   33   45
CONECT   26   27   46   47
CONECT   27   28   32   48
CONECT   28   29   49   50
CONECT   29   30   31
CONECT   30   51   52   53
CONECT   31   32   54   55
CONECT   32   33   56
CONECT   33   57   58
END

HMDB0258851
     RDKit          3D
Tesevatinib
 58 62  0  0  0  0  0  0  0  0999 V2000
    2.8754    1.7414   -2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.8076   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.2272   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.5572   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.0114    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.6965    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.7987    1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.4738    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.1686    2.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -2.8454    3.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -2.7825    2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -3.6390    3.5383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9719   -2.0908    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274   -2.0764    0.8526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8631   -1.4484    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9992   -0.7668   -0.0180 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.2229    3.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.1353    3.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.4734    2.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.0828    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.7514    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    1.3398   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    1.9683   -0.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    2.4468   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.4927   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    2.2840   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    1.3846   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    0.5621   -2.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284   -0.7865   -1.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -1.6947   -2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523   -0.9508   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.3973    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.7472    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.6998   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.3410   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.2727   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.5045   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.3349    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.2725    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -3.3880    4.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.5896    4.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.7985    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    3.1369   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    3.1053   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.7812   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    2.5479   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    3.1843   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    1.9087   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9830    0.9413   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    0.6606   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924   -1.4161   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -2.7414   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365   -1.4744   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -1.6074    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443   -1.4623   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    0.5242    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.1982    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    1.3493    1.0759 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  6 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  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 22  3  1  0
 33 25  1  0
 20  5  1  0
 32 27  1  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅Cl₂FN₄O₂

Average Molecular Weight

491.39

Monoisotopic Molecular Weight

490.1338596

IUPAC Name

N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-({2-methyl-octahydrocyclopenta[c]pyrrol-5-yl}methoxy)quinazolin-4-amine

Traditional Name

N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-({2-methyl-hexahydro-1H-cyclopenta[c]pyrrol-5-yl}methoxy)quinazolin-4-amine

CAS Registry Number

Not Available

SMILES

COC1=C(OCC2CC3CN(C)CC3C2)C=C2N=CN=C(NC3=C(F)C(Cl)=C(Cl)C=C3)C2=C1

InChI Identifier

InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)

InChI Key

HVXKQKFEHMGHSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Aniline or substituted anilines
1,2-dichlorobenzene
Anisole
Halobenzene
Fluorobenzene
Chlorobenzene
Aminopyrimidine
Alkyl aryl ether
Imidolactam
Benzenoid
N-alkylpyrrolidine
Pyrimidine
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Aryl chloride
Heteroaromatic compound
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Amine
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)

Source

Exogenous

Exogenous (HMDB: HMDB0258851)

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	5.51	ALOGPS
logP	5.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.76 m³·mol⁻¹	ChemAxon
Polarizability	50.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	210.25	30932474
DeepCCS	[M-H]-	207.892	30932474
DeepCCS	[M-2H]-	240.812	30932474
DeepCCS	[M+Na]+	216.344	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.856 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2040.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	138.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	484.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	460.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	375.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	873.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1456.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	305.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	256.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	136.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tesevatinib	COC1=C(OCC2CC3CN(C)CC3C2)C=C2N=CN=C(NC3=C(F)C(Cl)=C(Cl)C=C3)C2=C1	4933.9	Standard polar	33892256
Tesevatinib	COC1=C(OCC2CC3CN(C)CC3C2)C=C2N=CN=C(NC3=C(F)C(Cl)=C(Cl)C=C3)C2=C1	3591.7	Standard non polar	33892256
Tesevatinib	COC1=C(OCC2CC3CN(C)CC3C2)C=C2N=CN=C(NC3=C(F)C(Cl)=C(Cl)C=C3)C2=C1	4053.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tesevatinib,1TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	3723.7	Semi standard non polar	33892256
Tesevatinib,1TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	3622.8	Standard non polar	33892256
Tesevatinib,1TMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	4926.8	Standard polar	33892256
Tesevatinib,1TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	3896.1	Semi standard non polar	33892256
Tesevatinib,1TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	3820.8	Standard non polar	33892256
Tesevatinib,1TBDMS,isomer #1	COC1=CC2=C(N(C3=CC=C(Cl)C(Cl)=C3F)[Si](C)(C)C(C)(C)C)N=CN=C2C=C1OCC1CC2CN(C)CC2C1	4941.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tesevatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-6312900000-c1603aa5794870280330	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tesevatinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

37994857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tesevatinib

METLIN ID

Not Available

PubChem Compound

25051518

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 Tesevatinib (HMDB0258851)

MOL for HMDB0258851 (Tesevatinib)

3D MOL for HMDB0258851 (Tesevatinib)

3D SDF for HMDB0258851 (Tesevatinib)

3D-SDF for HMDB0258851 (Tesevatinib)

PDB for HMDB0258851 (Tesevatinib)

3D PDB for HMDB0258851 (Tesevatinib)

SMILES for HMDB0258851 (Tesevatinib)

INCHI for HMDB0258851 (Tesevatinib)

Structure for HMDB0258851 (Tesevatinib)

3D Structure for HMDB0258851 (Tesevatinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra