Details of the Drug

General Information of Drug (ID: DM9J5Q7)

Drug Name
PMID2909732C7
Synonyms GTPL3020; BDBM50020291
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) 236.26
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H16O4
IUPAC Name
(3R)-3-hydroxy-5-oxo-7-phenylheptanoic acid
Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C[C@H](CC(=O)O)O
InChI
InChI=1S/C13H16O4/c14-11(8-12(15)9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,12,15H,6-9H2,(H,16,17)/t12-/m1/s1
InChIKey
AOBNEADIHQEJLV-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
44303431
TTD ID
D0J8BD

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 evaluation of a monocyclic, fully functional analogue of compactin. J Med Chem. 1989 Jan;32(1):197-202.