Details of the Drug

General Information of Drug (ID: DMZFVGC)

Drug Name
PGH2
Synonyms
Prostaglandin h2; prostaglandin h2; 9,11-Epoxymethano-pgh2; Endoperoxide H2; Prostaglandin R2; 42935-17-1; UNII-J670X3LRU2; prostaglandin-H2; J670X3LRU2; CHEBI:15554; 9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoic acid; (15S)Hydroxy-9alpha,11alpha-(epoxymethano)prosta-5,13-dienoic acid; 15-Hydroxy-9alpha,11alpha-peroxidoprosta-5,13-dienoic acid; (5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate; prostaglandin H2; U46609
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 352.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H32O5
IUPAC Name
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey
YIBNHAJFJUQSRA-YNNPMVKQSA-N
Cross-matching ID
PubChem CID
445049
ChEBI ID
CHEMBL15554
CAS Number
42935-17-1
TTD ID
D03BNO
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutathione S-transferase Mu 2 (GSTM2) OTG4WT05 GSTM2_HUMAN Regulation of Drug Effects [3]
Glutathione S-transferase Mu 3 (GSTM3) OTLA2WJT GSTM3_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4483).
2 Effects of KW-3635, a novel dibenzoxepin derivative of a selective thromboxane A2 antagonist, on human, guinea pig and rat platelets. Jpn J Pharmacol. 1992 Jul;59(3):357-64.
3 Identification of mu-class glutathione transferases M2-2 and M3-3 as cytosolic prostaglandin E synthases in the human brain. Neurochem Res. 2000 May;25(5):733-8. doi: 10.1023/a:1007579507804.