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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.