Details of the Drug

General Information of Drug (ID: DM13GK8)

Drug Name
GR-63799X
Synonyms
(-)-[1(R)-[1alpha(Z),2beta(R*),3alpha]-7-[3-Hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]-4-heptenoic acid 4-(benzoylamino)phenyl ester; (Z)-4,5-Didehydro-13-oxa-16-phenoxy-13,14-dihydro-17,18,19,20-tetranor-PGE1 4-(benzoylamino)phenyl ester; 119906-28-4
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 587.7
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H37NO8
IUPAC Name
(4-benzamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-4-enoate
Canonical SMILES
C1[C@H]([C@@H]([C@H](C1=O)CC/C=C\\CCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)OCC(COC4=CC=CC=C4)O)O
InChI
InChI=1S/C34H37NO8/c36-26(22-41-27-13-7-4-8-14-27)23-42-33-29(30(37)21-31(33)38)15-9-1-2-10-16-32(39)43-28-19-17-25(18-20-28)35-34(40)24-11-5-3-6-12-24/h1-8,11-14,17-20,26,29,31,33,36,38H,9-10,15-16,21-23H2,(H,35,40)/b2-1-/t26?,29-,31+,33+/m0/s1
InChIKey
QQTQLHVRUZWVQZ-WYFSZTNASA-N
Cross-matching ID
PubChem CID
6439068
CAS Number
106342-69-2
TTD ID
D07RVP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin E2 receptor EP3 (PTGER3) TTPNGDE PE2R3_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Nasal and bronchial airway
The Studied Disease Asthma [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin E2 receptor EP3 (PTGER3) DTT PTGER3 4.36E-01 7.51E-03 0.03
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: 1937).
2 Effects of the prostanoid EP3-receptor agonists M&B 28767 and GR 63799X on infarct size caused by regional myocardial ischaemia in the anaesthetized rat. Br J Pharmacol. 1999 Feb;126(4):849-58.