Details of the Drug

General Information of Drug (ID: DMWC4X8)

Drug Name
prostaglandin A2
Synonyms medullin; PGA2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 334.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H30O4
IUPAC Name
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey
MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Cross-matching ID
PubChem CID
5280880
ChEBI ID
CHEBI:27820
CAS Number
13345-50-1
TTD ID
D07LNY
VARIDT ID
DR01369

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Activator [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutathione S-transferase A1 (GSTA1) OTA7K5XA GSTA1_HUMAN Regulation of Drug Effects [4]
Glutathione S-transferase A2 (GSTA2) OTW7UB1H GSTA2_HUMAN Regulation of Drug Effects [4]
Glutathione S-transferase Mu 1 (GSTM1) OTSBF2MO GSTM1_HUMAN Regulation of Drug Effects [4]
Tumor necrosis factor (TNF) OT4IE164 TNFA_HUMAN Regulation of Drug Effects [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 6279).
2 Cox-dependent fatty acid metabolites cause pain through activation of the irritant receptor TRPA1. Proc Natl Acad Sci U S A. 2008 Aug 19;105(33):12045-50.
3 Unveiling the role of multidrug resistance proteins in hypertension. Hypertension. 2009 Aug;54(2):210-6.
4 Stereoselective conjugation of prostaglandin A2 and prostaglandin J2 with glutathione, catalyzed by the human glutathione S-transferases A1-1, A2-2, M1a-1a, and P1-1. Chem Res Toxicol. 1997 Mar;10(3):310-7. doi: 10.1021/tx9601770.
5 Prostaglandins antagonize fibroblast proliferation stimulated by tumor necrosis factor. Biochem Biophys Res Commun. 1991 Jan 31;174(2):758-66. doi: 10.1016/0006-291x(91)91482-r.