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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:54 UTC

Update Date

2021-09-26 23:00:11 UTC

HMDB ID

HMDB0249386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brivanib

Description

Brivanib 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 a significant number of articles have been published on Brivanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brivanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brivanib 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

  Mrv1652309112105542D          

 27 30  0  0  0  0            999 V2000
    6.1124    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 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
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END

HMDB0249386
     RDKit          3D
Brivanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    7.7038    1.1135   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    0.6153   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.0604   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.3118   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.3211   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.1910   -1.0070 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.5608    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.5153    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.7527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -1.0429   -1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.2642   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.1961   -2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.9069   -1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.7821   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.4710    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2652    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -0.2276    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.7787    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.5967   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    2.0607    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -0.4033    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.1049    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -0.6774   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.4382    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.4533    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.5685    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -0.3726    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    0.8350   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019    2.2223   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.6337   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    1.8269   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5049   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.9274   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -1.2544    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -0.1714    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090    0.6809    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495    1.0567   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.1471   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -0.4508   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.2242    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.6426    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.9932    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.3397    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.1251    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -2.1219    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.8919    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  1  0
 26  4  1  0
 23  9  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END

  Mrv1652309112105542D          

 27 30  0  0  0  0            999 V2000
    6.1124    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 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
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249386

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3

> <INCHI_KEY>
WCWUXEGQKLTGDX-UHFFFAOYSA-N

> <FORMULA>
C19H19FN4O3

> <MOLECULAR_WEIGHT>
370.384

> <EXACT_MASS>
370.144118651

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7520720947597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.415338161666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.59474595815243

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826877968059684

> <JCHEM_PKA_STRONGEST_BASIC>
2.0367585470603777

> <JCHEM_POLAR_SURFACE_AREA>
84.67

> <JCHEM_REFRACTIVITY>
110.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249386
     RDKit          3D
Brivanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    7.7038    1.1135   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    0.6153   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.0604   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.3118   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.3211   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.1910   -1.0070 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.5608    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.5153    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.7527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -1.0429   -1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.2642   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.1961   -2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.9069   -1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.7821   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.4710    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2652    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -0.2276    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.7787    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.5967   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    2.0607    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -0.4033    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.1049    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -0.6774   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.4382    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.4533    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.5685    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -0.3726    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    0.8350   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019    2.2223   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.6337   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    1.8269   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5049   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.9274   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -1.2544    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -0.1714    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090    0.6809    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495    1.0567   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.1471   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -0.4508   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.2242    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.6426    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.9932    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.3397    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.1251    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -2.1219    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.8919    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  1  0
 26  4  1  0
 23  9  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  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      11.410   9.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.640   8.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.108   8.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.266   7.190   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       6.121   6.930   0.000  0.00  0.00           F+0
HETATM   12  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.787   0.000   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.203   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0249386
HETATM    1  C1  UNL     1       7.704   1.114  -1.513  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.439   0.615  -0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.171   1.060  -1.196  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.321   0.312  -0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.954   0.321  -0.269  1.00  0.00           C  
HETATM    6  F1  UNL     1       2.211   1.191  -1.007  1.00  0.00           F  
HETATM    7  C6  UNL     1       2.354  -0.561   0.621  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.981  -0.515   0.723  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.138  -0.753  -0.350  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.646  -1.043  -1.559  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.197  -1.264  -2.563  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.544  -1.196  -2.363  1.00  0.00           N  
HETATM   13  N3  UNL     1      -2.028  -0.907  -1.157  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.297  -0.782  -0.707  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.310  -0.471   0.622  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.336  -0.265   1.442  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.679  -0.228   1.473  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.419   0.779   0.662  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.421   0.597  -0.808  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.016   2.061   1.044  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.975  -0.403   1.003  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.394  -0.105   2.320  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.232  -0.677  -0.120  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.127  -1.438   1.363  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.500  -1.453   1.232  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.070  -0.568   0.342  1.00  0.00           C  
HETATM   27  N4  UNL     1       6.356  -0.373   0.023  1.00  0.00           N  
HETATM   28  H1  UNL     1       7.693   0.835  -2.590  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.702   2.222  -1.370  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.572   0.634  -1.019  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.859   1.827  -1.882  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.108  -1.505  -3.573  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.153  -0.927  -1.346  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.054  -1.254   1.128  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.126  -0.171   2.507  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.509   0.681   0.984  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.550   1.057  -1.317  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.317   1.147  -1.217  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.555  -0.451  -1.077  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.159   2.224   0.551  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.580   0.643   2.172  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.924  -0.993   2.807  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.108   0.340   3.031  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.669  -2.125   2.055  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.134  -2.122   1.793  1.00  0.00           H  
HETATM   46  H19 UNL     1       7.171  -0.892   0.424  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5    5   26
CONECT    5    6    7
CONECT    7    8   24   24
CONECT    8    9
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12   12   32
CONECT   12   13
CONECT   13   14   23
CONECT   14   15   15   33
CONECT   15   16   21
CONECT   16   17
CONECT   17   18   34   35
CONECT   18   19   20   36
CONECT   19   37   38   39
CONECT   20   40
CONECT   21   22   23   23
CONECT   22   41   42   43
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   27   46
END

HMDB0249386
     RDKit          3D
Brivanib
 46 49  0  0  0  0  0  0  0  0999 V2000
    7.7038    1.1135   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    0.6153   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.0604   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.3118   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    0.3211   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.1910   -1.0070 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.5608    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.5153    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.7527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458   -1.0429   -1.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -1.2642   -2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.1961   -2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -0.9069   -1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -0.7821   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.4710    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2652    1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790   -0.2276    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    0.7787    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    0.5967   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161    2.0607    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   -0.4033    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.1049    2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -0.6774   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.4382    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.4533    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.5685    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -0.3726    0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928    0.8350   -2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019    2.2223   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.6337   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    1.8269   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.5049   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.9274   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -1.2544    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -0.1714    2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5090    0.6809    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495    1.0567   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.1471   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -0.4508   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.2242    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.6426    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -0.9932    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    0.3397    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.1251    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -2.1219    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.8919    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  1  0
 26  4  1  0
 23  9  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₉FN₄O₃

Average Molecular Weight

370.384

Monoisotopic Molecular Weight

370.144118651

IUPAC Name

1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol

Traditional Name

1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol

CAS Registry Number

Not Available

SMILES

CC(O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C

InChI Identifier

InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3

InChI Key

WCWUXEGQKLTGDX-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
Pyrrolo[2,1-f][1,2,4]triazine
Indole
Indole or derivatives
Alkyl aryl ether
Aryl fluoride
Aryl halide
1,2,4-triazine
Benzenoid
Triazine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organofluoride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249386)

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	3.32	ALOGPS
logP	3.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.02 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.651	30932474
DeepCCS	[M-H]-	184.293	30932474
DeepCCS	[M-2H]-	218.622	30932474
DeepCCS	[M+Na]+	193.806	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brivanib	CC(O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C	3533.0	Standard polar	33892256
Brivanib	CC(O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C	3071.8	Standard non polar	33892256
Brivanib	CC(O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C	3460.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brivanib,2TMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C	3376.2	Semi standard non polar	33892256
Brivanib,2TMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C	3214.4	Standard non polar	33892256
Brivanib,2TMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C	3737.9	Standard polar	33892256
Brivanib,2TBDMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C(C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C(C)(C)C	3732.6	Semi standard non polar	33892256
Brivanib,2TBDMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C(C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C(C)(C)C	3608.6	Standard non polar	33892256
Brivanib,2TBDMS,isomer #1	CC1=C2C(OC3=CC=C4C(=C3F)C=C(C)N4[Si](C)(C)C(C)(C)C)=NC=NN2C=C1OCC(C)O[Si](C)(C)C(C)(C)C	3850.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ika-8819000000-b6b982d7f89cd8318eff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brivanib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 10V, Positive-QTOF	splash10-00di-0009000000-70fd3e85d8ef56dfb2bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 20V, Positive-QTOF	splash10-0229-0009000000-a044eb181c481d81f61f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 40V, Positive-QTOF	splash10-01ot-0974000000-dbe430d93e850d2552b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 10V, Negative-QTOF	splash10-014i-0009000000-5bf68193b74af5aa9621	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 20V, Negative-QTOF	splash10-014i-0019000000-8529adea9f8771347780	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brivanib 40V, Negative-QTOF	splash10-001l-1982000000-ed29dc97bebafd47eaf5	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

9626379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brivanib alaninate

METLIN ID

Not Available

PubChem Compound

11451527

PDB ID

Not Available

ChEBI ID

91432

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 Brivanib (HMDB0249386)

MOL for HMDB0249386 (Brivanib)

3D MOL for HMDB0249386 (Brivanib)

3D SDF for HMDB0249386 (Brivanib)

3D-SDF for HMDB0249386 (Brivanib)

PDB for HMDB0249386 (Brivanib)

3D PDB for HMDB0249386 (Brivanib)

SMILES for HMDB0249386 (Brivanib)

INCHI for HMDB0249386 (Brivanib)

Structure for HMDB0249386 (Brivanib)

3D Structure for HMDB0249386 (Brivanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra