Details of the Drug

General Information of Drug (ID: DMJQ5B0)

Drug Name
PMID2231594C3q
Synonyms GTPL2977
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) 445.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H25FNO5P
IUPAC Name
(3S)-4-[[(E)-2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethenyl]-hydroxyphosphoryl]-3-hydroxybutanoic acid
Canonical SMILES
CC(C)C1=C(N(C2=CC=CC=C21)C3=CC=C(C=C3)F)/C=C/P(=O)(C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H25FNO5P/c1-15(2)23-19-5-3-4-6-20(19)25(17-9-7-16(24)8-10-17)21(23)11-12-31(29,30)14-18(26)13-22(27)28/h3-12,15,18,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)/b12-11+/t18-/m0/s1
InChIKey
RTTUBUXMNUJHRR-DXRVJIQQSA-N
Cross-matching ID
PubChem CID
44331779
TTD ID
D0UQ6A

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 Phosphorus-containing inhibitors of HMG-CoA reductase. 1. 4-[(2-arylethyl)hydroxyphosphinyl]-3-hydroxy-butanoic acids: a new class of cell-selective inhibitors of cholesterol biosynthesis. J Med Chem. 1990 Nov;33(11):2952-6.