Details of the Drug

General Information of Drug (ID: DMY267E)

Drug Name
PMID2296027C29
Synonyms GTPL2964; BDBM50014719
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) 436.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H29FN2O3
IUPAC Name
(4S,6S)-6-[2-[1-benzyl-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]ethyl]-4-hydroxyoxan-2-one
Canonical SMILES
CC(C)C1=NN(C(=C1CC[C@H]2C[C@@H](CC(=O)O2)O)C3=CC=C(C=C3)F)CC4=CC=CC=C4
InChI
InChI=1S/C26H29FN2O3/c1-17(2)25-23(13-12-22-14-21(30)15-24(31)32-22)26(19-8-10-20(27)11-9-19)29(28-25)16-18-6-4-3-5-7-18/h3-11,17,21-22,30H,12-16H2,1-2H3/t21-,22-/m0/s1
InChIKey
SFTVYVGIXNZCEX-VXKWHMMOSA-N
Cross-matching ID
PubChem CID
44349330
TTD ID
D0ZQ3B

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 Inhibitors of cholesterol biosynthesis. 2. 1,3,5-trisubstituted [2-(tetrahydro-4-hydroxy-2-oxopyran-6-yl)ethyl]pyrazoles. J Med Chem. 1990 Jan;33(1):31-8.