Details of the Drug

General Information of Drug (ID: DMSOT07)

Drug Name
CP-83101
Synonyms
AC1O5PZP; SCHEMBL1660808; SCHEMBL1660809; CP-83101; 3,5-Dihydroxy-9,9-diphenyl-6,8-nonadienoate; methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate; 6,8-Nonadienoic acid, 3,5-dihydroxy-9,9-diphenyl-, methyl ester, (R*,S*-(E))-(+-)-
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H24O4
IUPAC Name
methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate
Canonical SMILES
COC(=O)C[C@@H](C[C@@H](/C=C/C=C(C1=CC=CC=C1)C2=CC=CC=C2)O)O
InChI
InChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m1/s1
InChIKey
NSZBOSJMBQKKKB-ZCBOBATRSA-N
Cross-matching ID
PubChem CID
6438614
CAS Number
130746-82-6
TTD ID
D07QSA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HMG-CoA reductase (HMGCR) TTPADOQ HMDH_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
HMG-CoA reductase (HMGCR) DTT HMGCR 1.01E-05 0.65 1.53
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 800000245)
2 Efficacy, tissue distribution and biliary excretion of methyl (3R*,5S*)-(E)-3,5-dihydroxy-9,9-diphenyl-6,8-nonadienoate (CP-83101), a hepatoselective inhibitor of HMG-CoA reductase activity in the rat. Biochem Pharmacol. 1990 Sep 15;40(6):1281-93.