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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:27:20 UTC

Update Date

2021-09-26 23:11:37 UTC

HMDB ID

HMDB0256144

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pazopanib

Description

Pazopanib, also known as GW 78603, belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review a significant number of articles have been published on Pazopanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pazopanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pazopanib 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


  Mrv0541 04231317552D          

 31 34  0  0  0  0            999 V2000
    4.5471  -20.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -20.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -21.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470  -21.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -20.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -20.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -20.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193  -20.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361  -21.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363  -22.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493  -21.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182  -20.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181  -21.7867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166  -23.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168  -23.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313  -24.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510  -23.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508  -23.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043  -25.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310  -25.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -24.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425  -25.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600  -25.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976  -21.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034  -22.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284  -22.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 18 29  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  2  0  0  0  0
M  END

HMDB0256144
     RDKit          3D
Pazopanib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3488    0.5259    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.4845   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    0.4733   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    0.4376   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.4091   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.4077   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.0850   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.5971    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0582    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -1.0161    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.4962   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -0.3731   -1.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.5253   -2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.1322   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.3151    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.5109    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    0.2522    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    0.3431    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.7910    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -0.0420   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.0796   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -0.3621   -1.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -0.1996   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -0.3877   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.0475   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.4196    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.4567    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105    0.4682    2.4576 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.1488   -0.9207    2.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.7403    2.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.4777    3.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366    0.9618   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7068   -0.5044    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5284    1.2221    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    0.4966   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.4287   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.7887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.4590    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.4121    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.2973   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4665   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.4996   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.5609    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.8630    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    1.6000    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    1.1396    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -0.0411    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499   -1.0907   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.0794   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827    0.6478    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.7388   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.4144    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1687   -0.7331    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.7371    2.3441 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 27  2  1  0
 25  7  1  0
 24 14  2  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
M  END


  Mrv0541 04231317552D          

 31 34  0  0  0  0            999 V2000
    4.5471  -20.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -20.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325  -21.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470  -21.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615  -20.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -20.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -20.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1193  -20.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192  -21.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048  -21.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361  -21.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363  -22.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493  -21.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182  -20.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181  -21.7867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166  -23.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168  -23.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313  -24.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510  -23.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508  -23.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043  -25.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310  -25.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -24.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425  -25.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600  -25.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976  -21.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034  -22.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284  -22.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  2  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 18 29  1  0  0  0  0
 30 18  2  0  0  0  0
 31 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256144

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)

> <INCHI_KEY>
CUIHSIWYWATEQL-UHFFFAOYSA-N

> <FORMULA>
C21H23N7O2S

> <MOLECULAR_WEIGHT>
437.518

> <EXACT_MASS>
437.163393705

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.413034809597164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.548707246333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.258365078693753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410158837766533

> <JCHEM_PKA_STRONGEST_BASIC>
5.0695217236883074

> <JCHEM_POLAR_SURFACE_AREA>
119.03

> <JCHEM_REFRACTIVITY>
132.18130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pazopanib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256144
     RDKit          3D
Pazopanib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3488    0.5259    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.4845   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    0.4733   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    0.4376   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.4091   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.4077   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.0850   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.5971    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0582    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -1.0161    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.4962   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -0.3731   -1.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.5253   -2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.1322   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.3151    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.5109    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    0.2522    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    0.3431    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.7910    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -0.0420   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.0796   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -0.3621   -1.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -0.1996   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -0.3877   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.0475   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.4196    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.4567    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105    0.4682    2.4576 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.1488   -0.9207    2.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.7403    2.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.4777    3.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366    0.9618   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7068   -0.5044    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5284    1.2221    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    0.4966   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.4287   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.7887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.4590    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.4121    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.2973   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4665   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.4996   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.5609    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.8630    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    1.6000    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    1.1396    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -0.0411    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499   -1.0907   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.0794   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827    0.6478    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.7388   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.4144    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1687   -0.7331    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.7371    2.3441 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 27  2  1  0
 25  7  1  0
 24 14  2  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
M  END

HEADER    PROTEIN                                 23-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-13         0                                  
HETATM    1  C   UNK     0       8.488 -37.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.154 -38.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.154 -39.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.488 -40.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.821 -39.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.821 -38.359   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.489 -38.359   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.489 -39.899   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.155 -40.669   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.822 -37.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.156 -38.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.156 -39.899   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.822 -40.669   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      16.494 -40.671   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      16.494 -42.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.825 -39.902   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.821 -37.589   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       5.820 -40.669   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      15.151 -42.968   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.151 -44.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.485 -45.278   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.829 -44.502   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.828 -42.962   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.808 -46.796   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      18.351 -46.957   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      18.982 -45.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.119 -48.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.792 -47.924   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.476 -39.881   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       5.046 -42.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.586 -42.004   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1                                                       
CONECT    7    8   10                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14   19   23                                                  
CONECT   16   14                                                            
CONECT   17    2                                                            
CONECT   18    3   29   30   31                                             
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   15                                                       
CONECT   24   21   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0256144
HETATM    1  C1  UNL     1      -8.349   0.526   0.288  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.917   0.484  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.576   0.473  -1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.296   0.438  -1.946  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.225   0.409  -1.037  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.913   0.408  -1.572  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.816  -0.085  -0.822  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.898  -0.597   0.404  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.861  -1.058   1.109  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.404  -1.016   0.555  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.544  -0.496  -0.706  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.803  -0.373  -1.362  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.736  -0.525  -2.829  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.036  -0.132  -0.750  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.150   0.315   0.536  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.414   0.511   1.116  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.554   0.252   0.383  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.924   0.343   0.657  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.437   0.791   1.961  1.00  0.00           C  
HETATM   20  N4  UNL     1       7.586  -0.042  -0.450  1.00  0.00           N  
HETATM   21  C17 UNL     1       9.038  -0.080  -0.556  1.00  0.00           C  
HETATM   22  N5  UNL     1       6.712  -0.362  -1.379  1.00  0.00           N  
HETATM   23  C18 UNL     1       5.447  -0.200  -0.920  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.204  -0.388  -1.475  1.00  0.00           C  
HETATM   25  N6  UNL     1      -0.567  -0.047  -1.357  1.00  0.00           N  
HETATM   26  C20 UNL     1      -4.544   0.420   0.293  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.869   0.457   0.748  1.00  0.00           C  
HETATM   28  S1  UNL     1      -6.211   0.468   2.458  1.00  0.00           S  
HETATM   29  N7  UNL     1      -7.149  -0.921   2.933  1.00  0.00           N  
HETATM   30  O1  UNL     1      -6.967   1.740   2.784  1.00  0.00           O  
HETATM   31  O2  UNL     1      -4.975   0.478   3.300  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.937   0.962  -0.573  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.707  -0.504   0.474  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.528   1.222   1.131  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.426   0.497  -2.178  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.091   0.429  -3.025  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.747   0.789  -2.562  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.016  -1.459   2.099  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.262  -1.412   1.096  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.300   0.297  -3.319  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.262  -1.467  -3.054  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.711  -0.500  -3.204  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.304   0.561   1.149  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.477   0.863   2.137  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.829   1.600   2.417  1.00  0.00           H  
HETATM   46  H15 UNL     1       8.483   1.140   1.928  1.00  0.00           H  
HETATM   47  H16 UNL     1       7.427  -0.041   2.723  1.00  0.00           H  
HETATM   48  H17 UNL     1       9.350  -1.091  -0.234  1.00  0.00           H  
HETATM   49  H18 UNL     1       9.370   0.079  -1.609  1.00  0.00           H  
HETATM   50  H19 UNL     1       9.483   0.648   0.145  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.136  -0.739  -2.488  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.765   0.414   1.057  1.00  0.00           H  
HETATM   53  H22 UNL     1      -8.169  -0.733   2.797  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.864  -1.737   2.344  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   27
CONECT    3    4   35
CONECT    4    5    5   36
CONECT    5    6   26
CONECT    6    7   37
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   25   25
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   24   24
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   23
CONECT   18   19   20
CONECT   19   45   46   47
CONECT   20   21   22
CONECT   21   48   49   50
CONECT   22   23   23
CONECT   23   24
CONECT   24   51
CONECT   26   27   27   52
CONECT   27   28
CONECT   28   29   30   30   31
CONECT   28   31
CONECT   29   53   54
END

HMDB0256144
     RDKit          3D
Pazopanib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -8.3488    0.5259    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9173    0.4845   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    0.4733   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    0.4376   -1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.4091   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.4077   -1.5720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -0.0850   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.5971    0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0582    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -1.0161    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.4962   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -0.3731   -1.3621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.5253   -2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.1322   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.3151    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.5109    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    0.2522    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    0.3431    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.7910    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856   -0.0420   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -0.0796   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -0.3621   -1.3793 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -0.1996   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -0.3877   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.0475   -1.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    0.4196    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8686    0.4567    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105    0.4682    2.4576 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.1488   -0.9207    2.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    1.7403    2.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.4777    3.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9366    0.9618   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7068   -0.5044    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5284    1.2221    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4262    0.4966   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.4287   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    0.7887   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -1.4590    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -1.4121    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.2973   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4665   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.4996   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.5609    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    0.8630    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    1.6000    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    1.1396    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271   -0.0411    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499   -1.0907   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    0.0794   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827    0.6478    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.7388   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646    0.4144    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1687   -0.7331    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.7371    2.3441 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 11 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 27  2  1  0
 25  7  1  0
 24 14  2  0
 23 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GW 78603	ChEBI
GW786034	ChEBI
Pazopanibum	ChEBI
Votrient	MeSH

Chemical Formula

C₂₁H₂₃N₇O₂S

Average Molecular Weight

437.518

Monoisotopic Molecular Weight

437.163393705

IUPAC Name

5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzene-1-sulfonamide

Traditional Name

pazopanib

CAS Registry Number

Not Available

SMILES

CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1

InChI Identifier

InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)

InChI Key

CUIHSIWYWATEQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Benzenesulfonamide
Benzenesulfonyl group
Benzopyrazole
Indazole
Aniline or substituted anilines
Aminopyrimidine
Toluene
Monocyclic benzene moiety
Pyrimidine
Organosulfonic acid amide
Imidolactam
Benzenoid
Azole
Heteroaromatic compound
Pyrazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Azacycle
Secondary amine
Organoheterocyclic compound
Organic oxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aminopyrimidine (CHEBI:71219 )
sulfonamide (CHEBI:71219 )
indazoles (CHEBI:71219 )

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	3.59	ALOGPS
logP	3.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.41	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	194.948	30932474
DeepCCS	[M-H]-	192.553	30932474
DeepCCS	[M-2H]-	225.437	30932474
DeepCCS	[M+Na]+	200.861	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.4	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	201.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pazopanib	CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1	5619.4	Standard polar	33892256
Pazopanib	CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1	4021.9	Standard non polar	33892256
Pazopanib	CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1	4442.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pazopanib,1TMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C	4355.4	Semi standard non polar	33892256
Pazopanib,1TMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C	3800.6	Standard non polar	33892256
Pazopanib,1TMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C	5871.2	Standard polar	33892256
Pazopanib,1TMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(N)(=O)=O	4174.4	Semi standard non polar	33892256
Pazopanib,1TMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(N)(=O)=O	3746.3	Standard non polar	33892256
Pazopanib,1TMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(N)(=O)=O	6193.2	Standard polar	33892256
Pazopanib,2TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	4062.7	Semi standard non polar	33892256
Pazopanib,2TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	3861.4	Standard non polar	33892256
Pazopanib,2TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C	5228.6	Standard polar	33892256
Pazopanib,2TMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	4179.5	Semi standard non polar	33892256
Pazopanib,2TMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3951.7	Standard non polar	33892256
Pazopanib,2TMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	5588.3	Standard polar	33892256
Pazopanib,3TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	3992.7	Semi standard non polar	33892256
Pazopanib,3TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	4026.7	Standard non polar	33892256
Pazopanib,3TMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C	5018.8	Standard polar	33892256
Pazopanib,1TBDMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4552.1	Semi standard non polar	33892256
Pazopanib,1TBDMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4033.0	Standard non polar	33892256
Pazopanib,1TBDMS,isomer #1	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	5775.4	Standard polar	33892256
Pazopanib,1TBDMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	4396.6	Semi standard non polar	33892256
Pazopanib,1TBDMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	3953.5	Standard non polar	33892256
Pazopanib,1TBDMS,isomer #2	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(N)(=O)=O	6080.7	Standard polar	33892256
Pazopanib,2TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4440.4	Semi standard non polar	33892256
Pazopanib,2TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	4331.7	Standard non polar	33892256
Pazopanib,2TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N[Si](C)(C)C(C)(C)C	5151.9	Standard polar	33892256
Pazopanib,2TBDMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4578.8	Semi standard non polar	33892256
Pazopanib,2TBDMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4399.8	Standard non polar	33892256
Pazopanib,2TBDMS,isomer #2	CC1=CC=C(NC2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5502.3	Standard polar	33892256
Pazopanib,3TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4562.2	Semi standard non polar	33892256
Pazopanib,3TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4704.1	Standard non polar	33892256
Pazopanib,3TBDMS,isomer #1	CC1=CC=C(N(C2=NC=CC(N(C)C3=CC4=NN(C)C(C)=C4C=C3)=N2)[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5014.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pazopanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0902400000-3fb1fcfef2c003c0c9f9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pazopanib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pazopanib , positive-QTOF	splash10-052r-0118900000-097bcfa914e959e3d51a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pazopanib , positive-QTOF	splash10-004i-0910000000-fd84ad14c383d8fa623f	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 10V, Positive-QTOF	splash10-000i-0001900000-601cc6acb40869cc82cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 20V, Positive-QTOF	splash10-000i-0427900000-a50efbdd2b0e187398b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 40V, Positive-QTOF	splash10-0002-1943000000-f5acfb37eb7f20e99c33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 10V, Negative-QTOF	splash10-000i-0000900000-fb6bc5d28ebdaa8645d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 20V, Negative-QTOF	splash10-000i-2342900000-92122fcd8c8d3adbd58a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pazopanib 40V, Negative-QTOF	splash10-004i-9320000000-350f27636b7d840c92c6	2016-08-03	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

DB06589

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8289501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pazopanib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

71219

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 Pazopanib (HMDB0256144)

MOL for HMDB0256144 (Pazopanib)

3D MOL for HMDB0256144 (Pazopanib)

3D SDF for HMDB0256144 (Pazopanib)

3D-SDF for HMDB0256144 (Pazopanib)

PDB for HMDB0256144 (Pazopanib)

3D PDB for HMDB0256144 (Pazopanib)

SMILES for HMDB0256144 (Pazopanib)

INCHI for HMDB0256144 (Pazopanib)

Structure for HMDB0256144 (Pazopanib)

3D Structure for HMDB0256144 (Pazopanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra