Details of the Drug

General Information of Drug (ID: DMJ8A4I)

Drug Name

PMID1656041C11dd

Synonyms

GTPL3017; BDBM50007285

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

533.6

Topological Polar Surface Area (xlogp)

7.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C32H31F2O5-
IUPAC Name: (3R)-6-[3-[bis(4-fluorophenyl)methyl]-1-propan-2-ylnaphthalen-2-yl]oxy-3,5-dihydroxyhexanoate
Canonical SMILES: CC(C)C1=C(C(=CC2=CC=CC=C21)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OCC(C[C@H](CC(=O)[O-])O)O
InChI: InChI=1S/C32H32F2O5/c1-19(2)30-27-6-4-3-5-22(27)15-28(32(30)39-18-26(36)16-25(35)17-29(37)38)31(20-7-11-23(33)12-8-20)21-9-13-24(34)14-10-21/h3-15,19,25-26,31,35-36H,16-18H2,1-2H3,(H,37,38)/p-1/t25-,26?/m1/s1
InChIKey: KMUHRPGZKRKKCZ-DCWQJPKNSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	Synthesis and biological activity of new HMG-CoA reductase inhibitors. 3. Lactones of 6-phenoxy-3,5-dihydroxyhexanoic acids. J Med Chem. 1991 Oct;34(10):2962-83.
2	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: 3017).
3	A randomized, double-blind trial comparing the efficacy and safety of pitavastatin versus pravastatin in patients with primary hypercholesterolemia. Atherosclerosis. 2002 Jun;162(2):373-9.
4	Equally potent inhibitors of cholesterol synthesis in human hepatocytes have distinguishable effects on different cytochrome P450 enzymes. Biopharm Drug Dispos. 2000 Dec;21(9):353-64.
5	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
6	Cholesterol-lowering effect of NK-104, a 3-hydroxy-3-methylglutaryl-coenzyme A reductase inhibitor, in guinea pig model of hyperlipidemia. Arzneimittelforschung. 2001;51(3):197-203.
7	New dimension of statin action on ApoB atherogenicity. Clin Cardiol. 2003 Jan;26(1 Suppl 1):I7-10.
8	Emerging drugs in peripheral arterial disease. Expert Opin Emerg Drugs. 2006 Mar;11(1):75-90.
9	Microarray and biochemical analysis of lovastatin-induced apoptosis of squamous cell carcinomas. Neoplasia. 2002 Jul-Aug;4(4):337-46.