Details of the Drug

General Information of Drug (ID: DMBZSKJ)

Drug Name
PMID15686906C29
Synonyms GTPL2995
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): 0 Molecular Weight (mw) 455.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H27F2NO4
IUPAC Name
(E,3R,5S)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
Canonical SMILES
CC(C)C1=CC(=C(N1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C26H27F2NO4/c1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t21-,22-/m1/s1
InChIKey
NRLBNECCSXRCMS-CXYUPCIPSA-N
Cross-matching ID
PubChem CID
44392476
TTD ID
D0Q6WP

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 Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparativemolecular similarity indices analysis (CoMSIA). Bioorg Med Chem Lett. 2005 Feb 15;15(4):1027-32.