Details of the Drug

General Information of Drug (ID: DMTRL0X)

Drug Name
PMID19502059C25d
Synonyms GTPL2997; BDBM50296079
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): 1 Molecular Weight (mw) 475.6
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H32FO4-
IUPAC Name
(E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
Canonical SMILES
CCC(CC)(C1=CC=CC=C1)C2=CC(=C(C=C2)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1
InChIKey
VICOOSNNZUPVHM-IGPZRPDBSA-M
Cross-matching ID
PubChem CID
56947033
TTD ID
D0N7RK

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 Application of a 3,3-diphenylpentane skeleton as a multi-template for creation of HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4228-31.