Details of the Drug

General Information of Drug (ID: DMJLV03)

Drug Name
Vapiprost
Synonyms Vapiprost hydrochloride; GR-32191; GR-32191B; SN-309
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 477.6
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H39NO4
IUPAC Name
(Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
Canonical SMILES
C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CC/C=C\\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/b2-1-/t26-,27-,28-,30+/m0/s1
InChIKey
GQGRDYWMOPRROR-XUSMOFMBSA-N
Cross-matching ID
PubChem CID
6918030
ChEBI ID
CHEMBL65030
CAS Number
85505-64-2
TTD ID
D03ZVW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cardiovascular disease
ICD Disease Classification BA00-BE2Z
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: 1976).
2 Effects of vapiprost, a novel thromboxane receptor antagonist, on thrombus formation and vascular patency after thrombolysis by tissue-type plasminogen activator.. Br J Pharmacol. 1992 July; 106(3): 533-538.