Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:13 UTC

Update Date

2021-09-26 23:03:58 UTC

HMDB ID

HMDB0251758

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eltrombopag

Description

Eltrombopag, also known as promacta or revolade, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on Eltrombopag. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eltrombopag is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eltrombopag 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


  Mrv1652309112111212D          

 33 36  0  0  0  0            999 V2000
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -5.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -6.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -7.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -7.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -9.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551  -10.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702  -10.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810  -11.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    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
  6  7  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END

HMDB0251758
     RDKit          3D
Eltrombopag
 55 58  0  0  0  0  0  0  0  0999 V2000
   -8.2308    1.8599   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    1.1152   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    1.5477   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.8760   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.2393   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8953   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -2.1763   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.4048    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -3.7400    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.2026    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.9586    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.2268    0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.7016    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.6487    2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.1412    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.6654    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.7211    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2177    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.1241    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -1.5512   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -0.6378   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    0.7145   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    1.6926   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.9087   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    1.2633   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    1.1234   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.2385    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.7163   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2780    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    0.9486    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.6689    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166    0.0083    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552   -0.4625    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307    2.6312   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1614   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    2.4076   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    2.4168   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.2620   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.9310   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -3.7839   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.8122    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5398    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.0645    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9013    3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0283    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.8348    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -2.6010   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183   -0.9745   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818    1.1790   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    2.2003    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.0755   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.5266    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.3701    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9760   -0.8741    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.2326    0.1204 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32 33  1  0
 32  2  1  0
 29  6  1  0
 27 13  1  0
 26 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
M  END


  Mrv1652309112111212D          

 33 36  0  0  0  0            999 V2000
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -5.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -6.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -7.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -7.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -7.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -9.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551  -10.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702  -10.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -9.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810  -11.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    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
  6  7  2  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251758

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N=NC2=CC=CC(C3=CC(=CC=C3)C(O)=O)=C2O)C(=O)N(N1)C1=CC(C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)

> <INCHI_KEY>
SVOQIEJWJCQGDQ-UHFFFAOYSA-N

> <FORMULA>
C25H22N4O4

> <MOLECULAR_WEIGHT>
442.475

> <EXACT_MASS>
442.164105204

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.35608276565752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.333708551333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.39915250401397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9696875411153574

> <JCHEM_PKA_STRONGEST_BASIC>
0.5329090171676636

> <JCHEM_POLAR_SURFACE_AREA>
114.59000000000002

> <JCHEM_REFRACTIVITY>
138.88200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2H-pyrazol-4-yl]diazen-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251758
     RDKit          3D
Eltrombopag
 55 58  0  0  0  0  0  0  0  0999 V2000
   -8.2308    1.8599   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    1.1152   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    1.5477   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.8760   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.2393   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8953   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -2.1763   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.4048    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -3.7400    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.2026    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.9586    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.2268    0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.7016    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.6487    2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.1412    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.6654    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.7211    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2177    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.1241    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -1.5512   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -0.6378   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    0.7145   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    1.6926   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.9087   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    1.2633   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    1.1234   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.2385    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.7163   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2780    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    0.9486    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.6689    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166    0.0083    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552   -0.4625    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307    2.6312   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1614   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    2.4076   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    2.4168   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.2620   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.9310   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -3.7839   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.8122    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5398    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.0645    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9013    3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0283    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.8348    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -2.6010   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183   -0.9745   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818    1.1790   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    2.2003    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.0755   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.5266    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.3701    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9760   -0.8741    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.2326    0.1204 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32 33  1  0
 32  2  1  0
 29  6  1  0
 27 13  1  0
 26 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  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       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -5.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.469  -7.045   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.715  -7.950   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.180  -7.474   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.239  -9.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.699  -9.415   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.223  -7.950   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.794 -10.661   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.144 -10.661   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       7.518 -12.068   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.423 -13.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955 -13.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.860 -14.398   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.234 -15.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.702 -15.966   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.797 -14.720   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.265 -14.881   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.076 -17.373   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.981 -18.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.354 -20.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.823 -20.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.918 -18.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.544 -17.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.260 -21.272   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.791 -21.111   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.633 -22.679   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.137  -2.425   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   33                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    3                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0251758
HETATM    1  C1  UNL     1      -8.231   1.860  -0.941  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.947   1.115  -0.684  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.798   1.548  -1.276  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.634   0.876  -1.045  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.545  -0.239  -0.231  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.294  -0.895  -0.033  1.00  0.00           N  
HETATM    7  N2  UNL     1      -3.005  -2.176  -0.190  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.701  -2.405   0.099  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.013  -3.740   0.032  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.130  -1.203   0.460  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.220  -0.959   0.845  1.00  0.00           N  
HETATM   12  N4  UNL     1       0.606   0.227   0.902  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.865   0.702   1.250  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.003   1.649   2.237  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.246   2.141   2.605  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.358   1.665   1.963  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.244   0.721   0.975  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.436   0.218   0.294  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.618  -1.124   0.060  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.756  -1.551  -0.586  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.721  -0.638  -1.001  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.565   0.715  -0.779  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.548   1.693  -1.198  1.00  0.00           C  
HETATM   24  O1  UNL     1       8.379   2.909  -0.984  1.00  0.00           O  
HETATM   25  O2  UNL     1       9.687   1.263  -1.844  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.400   1.123  -0.122  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.996   0.239   0.618  1.00  0.00           C  
HETATM   28  O3  UNL     1       2.946  -0.716  -0.388  1.00  0.00           O  
HETATM   29  C22 UNL     1      -2.166  -0.278   0.364  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.039   0.949   0.617  1.00  0.00           O  
HETATM   31  C23 UNL     1      -5.716  -0.669   0.364  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.917   0.008   0.138  1.00  0.00           C  
HETATM   33  C25 UNL     1      -8.155  -0.462   0.780  1.00  0.00           C  
HETATM   34  H1  UNL     1      -8.331   2.631  -0.144  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.065   1.161  -0.995  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.172   2.408  -1.903  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.824   2.417  -1.921  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.738   1.262  -1.544  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.650  -2.931  -0.489  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.465  -3.784  -0.950  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.289  -3.812   0.853  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.772  -4.540   0.099  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.146   2.065   2.784  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.331   2.901   3.400  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.350   2.028   2.225  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.872  -1.835   0.381  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.919  -2.601  -0.780  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.618  -0.974  -1.510  1.00  0.00           H  
HETATM   49  H16 UNL     1      10.582   1.179  -1.388  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.294   2.200   0.045  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.061  -1.075  -0.659  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.711  -1.527   1.005  1.00  0.00           H  
HETATM   53  H20 UNL     1      -8.878   0.370   0.882  1.00  0.00           H  
HETATM   54  H21 UNL     1      -7.976  -0.874   1.802  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.606  -1.233   0.120  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   32
CONECT    3    4   37
CONECT    4    5    5   38
CONECT    5    6   31
CONECT    6    7   29
CONECT    7    8   39
CONECT    8    9   10   10
CONECT    9   40   41   42
CONECT   10   11   29
CONECT   11   12   12
CONECT   12   13
CONECT   13   14   14   27
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   27   27
CONECT   18   19   19   26
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   26   26
CONECT   23   24   24   25
CONECT   25   49
CONECT   26   50
CONECT   27   28
CONECT   28   51
CONECT   29   30   30
CONECT   31   32   32   52
CONECT   32   33
CONECT   33   53   54   55
END

HMDB0251758
     RDKit          3D
Eltrombopag
 55 58  0  0  0  0  0  0  0  0999 V2000
   -8.2308    1.8599   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    1.1152   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983    1.5477   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337    0.8760   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.2393   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8953   -0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -2.1763   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.4048    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -3.7400    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.2026    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.9586    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.2268    0.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.7016    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    1.6487    2.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    2.1412    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.6654    1.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    0.7211    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357    0.2177    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -1.1241    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -1.5512   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -0.6378   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    0.7145   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    1.6926   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.9087   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6867    1.2633   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    1.1234   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.2385    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -0.7163   -0.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -0.2780    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    0.9486    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -0.6689    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166    0.0083    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552   -0.4625    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3307    2.6312   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1614   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    2.4076   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    2.4168   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    1.2620   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -2.9310   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -3.7839   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.8122    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5398    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.0645    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9013    3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0283    2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.8348    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193   -2.6010   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183   -0.9745   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5818    1.1790   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    2.2003    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.0755   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7108   -1.5266    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.3701    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9760   -0.8741    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055   -1.2326    0.1204 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 32 33  1  0
 32  2  1  0
 29  6  1  0
 27 13  1  0
 26 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 31 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Promacta	MeSH
Revolade	MeSH

Chemical Formula

C₂₅H₂₂N₄O₄

Average Molecular Weight

442.475

Monoisotopic Molecular Weight

442.164105204

IUPAC Name

3'-{2-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]diazen-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Traditional Name

3'-{2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2H-pyrazol-4-yl]diazen-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(N=NC2=CC=CC(C3=CC(=CC=C3)C(O)=O)=C2O)C(=O)N(N1)C1=CC(C)=C(C)C=C1

InChI Identifier

InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)

InChI Key

SVOQIEJWJCQGDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenylpyrazole
Benzoic acid
Benzoic acid or derivatives
O-xylene
Xylene
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyrazolinone
Heteroaromatic compound
Vinylogous amide
Pyrazole
Azole
Lactam
Azo compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	4.52	ALOGPS
logP	5.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	0.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.88 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	208.66	30932474
DeepCCS	[M-H]-	206.265	30932474
DeepCCS	[M-2H]-	239.149	30932474
DeepCCS	[M+Na]+	214.573	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eltrombopag	CC1=C(N=NC2=CC=CC(C3=CC(=CC=C3)C(O)=O)=C2O)C(=O)N(N1)C1=CC(C)=C(C)C=C1	4743.4	Standard polar	33892256
Eltrombopag	CC1=C(N=NC2=CC=CC(C3=CC(=CC=C3)C(O)=O)=C2O)C(=O)N(N1)C1=CC(C)=C(C)C=C1	3892.0	Standard non polar	33892256
Eltrombopag	CC1=C(N=NC2=CC=CC(C3=CC(=CC=C3)C(O)=O)=C2O)C(=O)N(N1)C1=CC(C)=C(C)C=C1	4179.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eltrombopag,3TMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C)=C4)=C3O[Si](C)(C)C)=C(C)N2[Si](C)(C)C)C=C1C	3993.0	Semi standard non polar	33892256
Eltrombopag,3TMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C)=C4)=C3O[Si](C)(C)C)=C(C)N2[Si](C)(C)C)C=C1C	3982.1	Standard non polar	33892256
Eltrombopag,3TMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C)=C4)=C3O[Si](C)(C)C)=C(C)N2[Si](C)(C)C)C=C1C	4797.8	Standard polar	33892256
Eltrombopag,3TBDMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C4)=C3O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C)C=C1C	4465.8	Semi standard non polar	33892256
Eltrombopag,3TBDMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C4)=C3O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C)C=C1C	4520.2	Standard non polar	33892256
Eltrombopag,3TBDMS,isomer #1	CC1=CC=C(N2C(=O)C(N=NC3=CC=CC(C4=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C4)=C3O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C)C=C1C	4890.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-0491400000-b230bbca55b256cd3ceb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eltrombopag GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 10V, Positive-QTOF	splash10-0006-0011900000-9cf5313b0c1aea8e0da5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 20V, Positive-QTOF	splash10-002g-0173900000-31e1b265f65dc7f08350	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 40V, Positive-QTOF	splash10-0a4i-3952100000-e3d4c75431b8a1682f18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 10V, Negative-QTOF	splash10-0007-0006900000-f11077e9a61ec7503751	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 20V, Negative-QTOF	splash10-0002-0449100000-053a4ccb6122c4b2b1c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eltrombopag 40V, Negative-QTOF	splash10-0159-1931000000-f81b7cd27e7ea564e1e6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eltrombopag

METLIN ID

Not Available

PubChem Compound

135449332

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 Eltrombopag (HMDB0251758)

MOL for HMDB0251758 (Eltrombopag)

3D MOL for HMDB0251758 (Eltrombopag)

3D SDF for HMDB0251758 (Eltrombopag)

3D-SDF for HMDB0251758 (Eltrombopag)

PDB for HMDB0251758 (Eltrombopag)

3D PDB for HMDB0251758 (Eltrombopag)

SMILES for HMDB0251758 (Eltrombopag)

INCHI for HMDB0251758 (Eltrombopag)

Structure for HMDB0251758 (Eltrombopag)

3D Structure for HMDB0251758 (Eltrombopag)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra