Details of the Drug

General Information of Drug (ID: DMQM4OV)

Drug Name
OP-2507
Synonyms OP-2507; AC1OCEV0; op2507; methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-(4-propylcyclohexyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]pentanoate
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 419.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H41NO4
IUPAC Name
methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-(4-propylcyclohexyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]pentanoate
Canonical SMILES
CCCC1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=N3)CCCCC(=O)OC)O)O
InChI
InChI=1S/C25H41NO4/c1-3-6-17-9-11-18(12-10-17)23(27)14-13-20-21-15-19(26-22(21)16-24(20)28)7-4-5-8-25(29)30-2/h13-14,17-18,20-24,27-28H,3-12,15-16H2,1-2H3/b14-13+/t17?,18?,20-,21-,22+,23-,24-/m1/s1
InChIKey
UQEOPLABKYFAJH-FPNSLHOUSA-N
Cross-matching ID
PubChem CID
6917967
TTD ID
D0G2GR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostacyclin receptor (PTGIR) TTOFYT1 PI2R_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 Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostacyclin receptor (PTGIR) DTT PTGIR 7.12E-02 -0.13 -0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005417)
2 Effect of a prostaglandin I(2) analog on the expression of thrombomodulin in liver and spleen endothelial cells after an extensive hepatectomy. Surg Today. 2011 Feb;41(2):230-6.