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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:03:11 UTC

Update Date

2021-09-26 23:05:48 UTC

HMDB ID

HMDB0252909

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Golvatinib

Description

Golvatinib belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Golvatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Golvatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Golvatinib 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


  Mrv1652310201623072D          

 46 51  0  0  0  0            999 V2000
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 43 46  1  0  0  0  0
M  END

HMDB0252909
     RDKit          3D
Golvatinib
 83 88  0  0  0  0  0  0  0  0999 V2000
   11.8469    0.4515    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8616    0.8214   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    0.6284   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169    0.7178   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310201623072D          

 46 51  0  0  0  0            999 V2000
   -9.7227    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8915    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7316   -0.6083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -2.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -3.2938    0.0000 F   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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252909

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1CCN(CC1)C(=O)NC1=CC(OC2=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C(F)=C2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)

> <INCHI_KEY>
UQRCJCNVNUFYDX-UHFFFAOYSA-N

> <FORMULA>
C33H37F2N7O4

> <MOLECULAR_WEIGHT>
633.701

> <EXACT_MASS>
633.287509025

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.23133796383514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'1-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.5606800343333322

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.977406348451689

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.375384741167267

> <JCHEM_PKA_STRONGEST_BASIC>
8.261068756065356

> <JCHEM_POLAR_SURFACE_AREA>
119.13999999999999

> <JCHEM_REFRACTIVITY>
172.48019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'1-[2-fluoro-4-({2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonylamino]pyridin-4-yl}oxy)phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252909
     RDKit          3D
Golvatinib
 83 88  0  0  0  0  0  0  0  0999 V2000
   11.8469    0.4515    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968    1.2808   -0.8035 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    0.5786   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.8214   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    0.6284   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169    0.7178   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497   -0.3680   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -0.5445   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.0777    0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.7998    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -2.2916    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -2.0873    0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.7302   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.3496   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -2.0110   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -2.6219   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -2.1277   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -1.1392   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -0.6819   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.1732    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -0.7684    1.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    0.2504    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111    0.9170    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    0.5779    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3826    0.8583    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3420    1.2418    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6393    0.7286    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219    0.9592   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224    0.9627   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9877    0.0966    3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.1893    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -2.7174    2.3467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.6450    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.0334   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.4223   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.8048   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -0.8053    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    0.5610    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337    1.4954    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521    2.2075   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   -0.5906   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4841    0.4123    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796    0.8733    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338   -0.5180   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    0.9602   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    0.0035   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    1.8134   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.6832   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.3596   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -0.1458   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.3092   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.4125   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.7120    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -3.1265    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.6762   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    0.1095   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -1.2868    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8199    0.3815   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8651    0.7840   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9536    1.1804   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1372    1.5794   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1473    1.1959    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    1.9158    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185    2.2545    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -0.4330    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9725   -0.1564    3.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -3.4316    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.7036   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.3519   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -1.6250    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -0.9461    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.6846    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.3129    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    2.2706    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.8807    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7679    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.9235   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  2  0
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 15 40  2  0
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 44  6  1  0
 42 13  1  0
 39 17  1  0
 36 24  1  0
 34 28  1  0
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  3 50  1  0
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 44 78  1  0
 44 79  1  0
 45 80  1  0
 45 81  1  0
 46 82  1  0
 46 83  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0     -18.149  11.206   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -16.969  10.216   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -15.522  10.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.342   9.753   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -14.610   8.237   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -16.057   7.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.237   8.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.430   7.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.983   7.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.803   6.784   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -11.071   5.267   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -12.518   4.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.698   5.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.891   4.277   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.158   2.761   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -8.444   4.804   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -7.264   3.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.817   4.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.637   3.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.905   1.834   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.352   1.307   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -7.532   2.297   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -3.190   3.877   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.011   2.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.563   3.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.616   2.424   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.349   0.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.098   0.381   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.278   1.371   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0      -1.366  -1.136   0.000  0.00  0.00           F+0
HETATM   31  N   UNK     0       1.529  -0.082   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.976   0.445   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.243   1.961   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.155  -0.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.925  -1.879   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.385  -1.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.445   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.068   1.961   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       6.782  -0.082   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.050  -1.599   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.497  -2.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.764  -3.642   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.585  -4.632   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.137  -4.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.870  -2.589   0.000  0.00  0.00           C+0
HETATM   46  F   UNK     0       7.852  -6.149   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34   36                                                       
CONECT   36   35   34                                                       
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0252909
HETATM    1  C1  UNL     1      11.847   0.451   0.078  1.00  0.00           C  
HETATM    2  N1  UNL     1      11.097   1.281  -0.803  1.00  0.00           N  
HETATM    3  C2  UNL     1      10.375   0.579  -1.811  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.862   0.821  -1.689  1.00  0.00           C  
HETATM    5  N2  UNL     1       8.440   0.628  -0.344  1.00  0.00           N  
HETATM    6  C4  UNL     1       7.017   0.718  -0.155  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.350  -0.368  -0.956  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.886  -0.544  -0.536  1.00  0.00           C  
HETATM    9  N3  UNL     1       4.888  -1.078   0.787  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.843  -1.800   1.398  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.136  -2.292   2.605  1.00  0.00           O  
HETATM   12  N4  UNL     1       2.584  -2.087   0.974  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.788  -1.730  -0.111  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.528  -2.350  -0.275  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.337  -2.011  -1.290  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.572  -2.622  -1.448  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.682  -2.128  -0.784  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.456  -1.139  -1.318  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.562  -0.682  -0.601  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.925  -1.173   0.628  1.00  0.00           C  
HETATM   21  N5  UNL     1      -6.025  -0.768   1.408  1.00  0.00           N  
HETATM   22  C15 UNL     1      -6.933   0.250   1.107  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.811   0.917   0.039  1.00  0.00           O  
HETATM   24  C16 UNL     1      -8.059   0.578   2.025  1.00  0.00           C  
HETATM   25  C17 UNL     1      -9.383   0.858   1.395  1.00  0.00           C  
HETATM   26  O4  UNL     1     -10.342   1.242   2.164  1.00  0.00           O  
HETATM   27  N6  UNL     1      -9.639   0.729   0.036  1.00  0.00           N  
HETATM   28  C18 UNL     1     -10.822   0.959  -0.687  1.00  0.00           C  
HETATM   29  C19 UNL     1     -10.822   0.963  -2.087  1.00  0.00           C  
HETATM   30  C20 UNL     1     -11.969   1.180  -2.810  1.00  0.00           C  
HETATM   31  C21 UNL     1     -13.184   1.405  -2.188  1.00  0.00           C  
HETATM   32  F1  UNL     1     -14.303   1.617  -2.910  1.00  0.00           F  
HETATM   33  C22 UNL     1     -13.202   1.405  -0.822  1.00  0.00           C  
HETATM   34  C23 UNL     1     -12.026   1.183  -0.083  1.00  0.00           C  
HETATM   35  C24 UNL     1      -7.727   1.550   3.145  1.00  0.00           C  
HETATM   36  C25 UNL     1      -7.988   0.097   3.403  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.098  -2.189   1.135  1.00  0.00           C  
HETATM   38  F2  UNL     1      -4.397  -2.717   2.347  1.00  0.00           F  
HETATM   39  C27 UNL     1      -3.010  -2.645   0.440  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.028  -1.033  -2.185  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.258  -0.422  -2.032  1.00  0.00           C  
HETATM   42  N7  UNL     1       2.051  -0.805  -1.018  1.00  0.00           N  
HETATM   43  C30 UNL     1       6.111  -0.805   1.576  1.00  0.00           C  
HETATM   44  C31 UNL     1       6.682   0.561   1.312  1.00  0.00           C  
HETATM   45  C32 UNL     1       9.134   1.495   0.576  1.00  0.00           C  
HETATM   46  C33 UNL     1      10.252   2.208  -0.132  1.00  0.00           C  
HETATM   47  H1  UNL     1      11.935  -0.591  -0.280  1.00  0.00           H  
HETATM   48  H2  UNL     1      11.484   0.412   1.120  1.00  0.00           H  
HETATM   49  H3  UNL     1      12.880   0.873   0.132  1.00  0.00           H  
HETATM   50  H4  UNL     1      10.534  -0.518  -1.824  1.00  0.00           H  
HETATM   51  H5  UNL     1      10.672   0.960  -2.811  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.408   0.003  -2.327  1.00  0.00           H  
HETATM   53  H7  UNL     1       8.668   1.813  -2.104  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.667   1.683  -0.518  1.00  0.00           H  
HETATM   55  H9  UNL     1       6.817  -1.360  -0.827  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.336  -0.146  -2.037  1.00  0.00           H  
HETATM   57  H11 UNL     1       4.521  -1.309  -1.276  1.00  0.00           H  
HETATM   58  H12 UNL     1       4.362   0.412  -0.550  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.021  -2.712   1.728  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.185  -3.127   0.396  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.267  -0.676  -2.278  1.00  0.00           H  
HETATM   62  H16 UNL     1      -5.169   0.109  -1.050  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.202  -1.287   2.319  1.00  0.00           H  
HETATM   64  H18 UNL     1      -8.820   0.381  -0.563  1.00  0.00           H  
HETATM   65  H19 UNL     1      -9.865   0.784  -2.573  1.00  0.00           H  
HETATM   66  H20 UNL     1     -11.954   1.180  -3.896  1.00  0.00           H  
HETATM   67  H21 UNL     1     -14.137   1.579  -0.296  1.00  0.00           H  
HETATM   68  H22 UNL     1     -12.147   1.196   0.996  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.686   1.916   3.153  1.00  0.00           H  
HETATM   70  H24 UNL     1      -8.518   2.254   3.462  1.00  0.00           H  
HETATM   71  H25 UNL     1      -7.129  -0.433   3.817  1.00  0.00           H  
HETATM   72  H26 UNL     1      -8.973  -0.156   3.880  1.00  0.00           H  
HETATM   73  H27 UNL     1      -2.386  -3.432   0.847  1.00  0.00           H  
HETATM   74  H28 UNL     1      -0.585  -0.704  -3.008  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.629   0.352  -2.681  1.00  0.00           H  
HETATM   76  H30 UNL     1       6.806  -1.625   1.315  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.822  -0.946   2.631  1.00  0.00           H  
HETATM   78  H32 UNL     1       7.579   0.685   1.926  1.00  0.00           H  
HETATM   79  H33 UNL     1       5.947   1.313   1.622  1.00  0.00           H  
HETATM   80  H34 UNL     1       8.408   2.271   0.964  1.00  0.00           H  
HETATM   81  H35 UNL     1       9.531   0.881   1.405  1.00  0.00           H  
HETATM   82  H36 UNL     1      10.891   2.768   0.590  1.00  0.00           H  
HETATM   83  H37 UNL     1       9.858   2.923  -0.905  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   46
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   45
CONECT    6    7   44   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   43
CONECT   10   11   11   12
CONECT   12   13   59
CONECT   13   14   14   42
CONECT   14   15   60
CONECT   15   16   40   40
CONECT   16   17
CONECT   17   18   18   39
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   21   37
CONECT   21   22   63
CONECT   22   23   23   24
CONECT   24   25   35   36
CONECT   25   26   26   27
CONECT   27   28   64
CONECT   28   29   29   34
CONECT   29   30   65
CONECT   30   31   31   66
CONECT   31   32   33
CONECT   33   34   34   67
CONECT   34   68
CONECT   35   36   69   70
CONECT   36   71   72
CONECT   37   38   39   39
CONECT   39   73
CONECT   40   41   74
CONECT   41   42   42   75
CONECT   43   44   76   77
CONECT   44   78   79
CONECT   45   46   80   81
CONECT   46   82   83
END

HMDB0252909
     RDKit          3D
Golvatinib
 83 88  0  0  0  0  0  0  0  0999 V2000
   11.8469    0.4515    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968    1.2808   -0.8035 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    0.5786   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    0.8214   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    0.6284   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169    0.7178   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497   -0.3680   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -0.5445   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.0777    0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.7998    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -2.2916    2.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -2.0873    0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.7302   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.3496   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -2.0110   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -2.6219   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -2.1277   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -1.1392   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621   -0.6819   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9254   -1.1732    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255   -0.7684    1.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9331    0.2504    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8111    0.9170    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0593    0.5779    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3826    0.8583    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3420    1.2418    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6393    0.7286    0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8219    0.9592   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224    0.9627   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9693    1.1795   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1841    1.4047   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3028    1.6173   -2.9104 F   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2024    1.4050   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0257    1.1828   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7273    1.5498    3.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9877    0.0966    3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.1893    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971   -2.7174    2.3467 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.6450    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0281   -1.0334   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.4223   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.8048   -1.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -0.8053    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    0.5610    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337    1.4954    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521    2.2075   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9346   -0.5906   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4841    0.4123    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8796    0.8733    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5338   -0.5180   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    0.9602   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    0.0035   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6680    1.8134   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.6832   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.3596   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -0.1458   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.3092   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619    0.4125   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -2.7120    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -3.1265    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.6762   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    0.1095   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2018   -1.2868    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8199    0.3815   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8651    0.7840   -2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9536    1.1804   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1372    1.5794   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1473    1.1959    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    1.9158    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5185    2.2545    3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1292   -0.4330    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9725   -0.1564    3.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -3.4316    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.7036   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.3519   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -1.6250    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -0.9461    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    0.6846    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.3129    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    2.2706    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.8807    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7679    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.9235   -0.9048 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  1  0
 20 37  1  0
 37 38  1  0
 37 39  2  0
 15 40  2  0
 40 41  1  0
 41 42  2  0
  9 43  1  0
 43 44  1  0
  5 45  1  0
 45 46  1  0
 46  2  1  0
 44  6  1  0
 42 13  1  0
 39 17  1  0
 36 24  1  0
 34 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 12 59  1  0
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 18 61  1  0
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 21 63  1  0
 27 64  1  0
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 39 73  1  0
 40 74  1  0
 41 75  1  0
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 46 82  1  0
 46 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e-7050E7050	ChEMBL
e7050 CPD	MeSH
N-(2-fluoro-4-((2-(4-(4-Methylpiperazin-1-yl)piperidin-1-yl)carbonylaminopyridin-4-yl)oxy)phenyl)-n'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide	MeSH

Chemical Formula

C₃₃H₃₇F₂N₇O₄

Average Molecular Weight

633.701

Monoisotopic Molecular Weight

633.287509025

IUPAC Name

N'1-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Traditional Name

N'1-[2-fluoro-4-({2-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonylamino]pyridin-4-yl}oxy)phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1CCN(CC1)C(=O)NC1=CC(OC2=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C(F)=C2)=CC=N1

InChI Identifier

InChI=1S/C33H37F2N7O4/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45)

InChI Key

UQRCJCNVNUFYDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
1-piperidinecarboxamide
Piperidinecarboxamide
Anilide
Phenoxy compound
Phenol ether
N-arylamide
4-aminopiperidine
Fluorobenzene
Halobenzene
N-methylpiperazine
N-alkylpiperazine
Cyclopropanecarboxylic acid or derivatives
1,4-diazinane
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Benzenoid
Imidolactam
Piperazine
Piperidine
Pyridine
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Urea
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.19	ALOGPS
logP	3.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.48 m³·mol⁻¹	ChemAxon
Polarizability	64.23 Å³	ChemAxon
Number of Rings	6	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]+	236.003	30932474
DeepCCS	[M-H]-	234.178	30932474
DeepCCS	[M-2H]-	267.42	30932474
DeepCCS	[M+Na]+	241.609	30932474
AllCCS	[M+H]+	239.7	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	240.3	32859911
AllCCS	[M+Na]+	240.4	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	222.0	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Golvatinib	CN1CCN(CC1)C1CCN(CC1)C(=O)NC1=CC(OC2=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C(F)=C2)=CC=N1	5809.7	Standard polar	33892256
Golvatinib	CN1CCN(CC1)C1CCN(CC1)C(=O)NC1=CC(OC2=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C(F)=C2)=CC=N1	4798.9	Standard non polar	33892256
Golvatinib	CN1CCN(CC1)C1CCN(CC1)C(=O)NC1=CC(OC2=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C(F)=C2)=CC=N1	5507.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Golvatinib,1TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	5190.8	Semi standard non polar	33892256
Golvatinib,1TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	3898.5	Standard non polar	33892256
Golvatinib,1TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	6844.2	Standard polar	33892256
Golvatinib,1TMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	5212.0	Semi standard non polar	33892256
Golvatinib,1TMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	4123.3	Standard non polar	33892256
Golvatinib,1TMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	7061.5	Standard polar	33892256
Golvatinib,1TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	5212.5	Semi standard non polar	33892256
Golvatinib,1TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	3964.8	Standard non polar	33892256
Golvatinib,1TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	7057.0	Standard polar	33892256
Golvatinib,2TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	4917.2	Semi standard non polar	33892256
Golvatinib,2TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	3822.3	Standard non polar	33892256
Golvatinib,2TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	6359.6	Standard polar	33892256
Golvatinib,2TMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	4932.6	Semi standard non polar	33892256
Golvatinib,2TMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	3629.7	Standard non polar	33892256
Golvatinib,2TMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	6374.1	Standard polar	33892256
Golvatinib,2TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	5001.6	Semi standard non polar	33892256
Golvatinib,2TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	3897.6	Standard non polar	33892256
Golvatinib,2TMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	6623.5	Standard polar	33892256
Golvatinib,3TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	4778.4	Semi standard non polar	33892256
Golvatinib,3TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	3688.9	Standard non polar	33892256
Golvatinib,3TMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C)CC5)[Si](C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C)CC2)CC1	5893.2	Standard polar	33892256
Golvatinib,1TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	5391.4	Semi standard non polar	33892256
Golvatinib,1TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	4070.7	Standard non polar	33892256
Golvatinib,1TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	6821.2	Standard polar	33892256
Golvatinib,1TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	5401.7	Semi standard non polar	33892256
Golvatinib,1TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	4342.4	Standard non polar	33892256
Golvatinib,1TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	7039.0	Standard polar	33892256
Golvatinib,1TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	5390.2	Semi standard non polar	33892256
Golvatinib,1TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	4139.4	Standard non polar	33892256
Golvatinib,1TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)CC2)CC1	7040.7	Standard polar	33892256
Golvatinib,2TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	5276.1	Semi standard non polar	33892256
Golvatinib,2TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	4202.1	Standard non polar	33892256
Golvatinib,2TBDMS,isomer #1	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(N(C(=O)C5(C(=O)NC6=CC=C(F)C=C6)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	6308.8	Standard polar	33892256
Golvatinib,2TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	5283.7	Semi standard non polar	33892256
Golvatinib,2TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	4024.0	Standard non polar	33892256
Golvatinib,2TBDMS,isomer #2	CN1CCN(C2CCN(C(=O)N(C3=CC(OC4=CC=C(NC(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)C(F)=C4)=CC=N3)[Si](C)(C)C(C)(C)C)CC2)CC1	6326.6	Standard polar	33892256
Golvatinib,2TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	5353.7	Semi standard non polar	33892256
Golvatinib,2TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	4296.4	Standard non polar	33892256
Golvatinib,2TBDMS,isomer #3	CN1CCN(C2CCN(C(=O)NC3=CC(OC4=CC=C(N(C(=O)C5(C(=O)N(C6=CC=C(F)C=C6)[Si](C)(C)C(C)(C)C)CC5)[Si](C)(C)C(C)(C)C)C(F)=C4)=CC=N3)CC2)CC1	6547.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 10V, Positive-QTOF	splash10-0089-0301529000-112eab4327c8d7fd62d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 20V, Positive-QTOF	splash10-05cr-2962411000-b60872c2d6257375a3ce	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 40V, Positive-QTOF	splash10-001j-5911100000-9a71eabd0c8a97419dd6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 10V, Negative-QTOF	splash10-001i-0821709000-e4d98563ad21cc1aca70	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 20V, Negative-QTOF	splash10-004i-4910301000-8a01e6052cb787beb444	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 40V, Negative-QTOF	splash10-001l-6910000000-64ac05fcd44c3af1ede5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 10V, Positive-QTOF	splash10-001i-0000209000-f93bda9456a100ec909a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 20V, Positive-QTOF	splash10-001i-2900536000-080bf8c808036376ad56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 40V, Positive-QTOF	splash10-03xu-9734015000-c88c897d12c71913ebf8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 10V, Negative-QTOF	splash10-001i-0000009000-ef05892e3ba5755af8e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 20V, Negative-QTOF	splash10-001i-0300109000-f8e44205e263838b0901	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Golvatinib 40V, Negative-QTOF	splash10-02di-1912146000-cbff631e39ad7467f256	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

DB11977

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17275597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Golvatinib (HMDB0252909)

MOL for HMDB0252909 (Golvatinib)

3D MOL for HMDB0252909 (Golvatinib)

3D SDF for HMDB0252909 (Golvatinib)

3D-SDF for HMDB0252909 (Golvatinib)

PDB for HMDB0252909 (Golvatinib)

3D PDB for HMDB0252909 (Golvatinib)

SMILES for HMDB0252909 (Golvatinib)

INCHI for HMDB0252909 (Golvatinib)

Structure for HMDB0252909 (Golvatinib)

3D Structure for HMDB0252909 (Golvatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra