Details of the Drug

General Information of Drug (ID: DMLIXJW)

Drug Name
PMID1656041C11jj
Synonyms compound 10jj [PMID: 1656041]; compound 4jj [PMID: 1656041]; GTPL3015; BDBM50007272
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 501.6
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H27F2O5S-
IUPAC Name
(3R)-6-[2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-propan-2-ylphenoxy]-3,5-dihydroxyhexanoate
Canonical SMILES
CC(C)C1=CC(=CC(=C1OCC(C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)SC3=CC=C(C=C3)F
InChI
InChI=1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/t20-,21?/m1/s1
InChIKey
UFSXOKMGOHBXIH-VQCQRNETSA-M
Cross-matching ID
PubChem CID
56947038
TTD ID
D0T4PL

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 [1]
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) Jump to Detail Molecular Expression Atlas of This Drug

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.