Details of the Drug

General Information of Drug (ID: DMXA5M9)

Drug Name
GW848687X
Synonyms GW 848687X; GW-848687X
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) 441.9
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H18ClF2NO3
IUPAC Name
6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
Canonical SMILES
C1CC(=C(C1)C2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)F)F)C4=NC(=CC=C4)C(=O)O
InChI
InChI=1S/C24H18ClF2NO3/c25-15-8-10-23(31-13-14-7-9-16(26)12-20(14)27)19(11-15)17-3-1-4-18(17)21-5-2-6-22(28-21)24(29)30/h2,5-12H,1,3-4,13H2,(H,29,30)
InChIKey
PFODPHDNBFSMOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10238338
ChEBI ID
CHEMBL234940
CAS Number
612831-24-0
TTD ID
D0R2TW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP1 (PTGER1) TTG1QMU PE2R1_HUMAN Antagonist [2]
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: 3360).
2 The discovery of 6-[2-(5-chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)-1-cyclopenten-1-yl]-2-pyridinecarboxylic acid, GW848687X, a potent and s... Bioorg Med Chem Lett. 2007 Jan 15;17(2):385-9.