Details of the Drug

General Information of Drug (ID: DMLOR6F)

Drug Name
PMID8246237C18t
Synonyms GTPL2996; BDBM50042682
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): 2 Molecular Weight (mw) 539.6
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H32FN2O4-
IUPAC Name
(E,3R,5S)-7-[2-(4-fluorophenyl)-7-[(4-phenylphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3,5-dihydroxyhept-6-enoate
Canonical SMILES
C1CC(C2=NN(C(=C2C1)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H33FN2O4/c34-26-13-15-27(16-14-26)36-31(18-17-28(37)20-29(38)21-32(39)40)30-8-4-7-25(33(30)35-36)19-22-9-11-24(12-10-22)23-5-2-1-3-6-23/h1-3,5-6,9-18,25,28-29,37-38H,4,7-8,19-21H2,(H,39,40)/p-1/b18-17+/t25?,28-,29-/m1/s1
InChIKey
LRLBHWLNEJHHLJ-CDTDMYBXSA-M
Cross-matching ID
PubChem CID
56947034
TTD ID
D0FD8Q

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 HMG-CoA reductase inhibitors: design, synthesis, and biological activity of tetrahydroindazole-substituted 3,5-dihydroxy-6-heptenoic acid sodium salts. J Med Chem. 1993 Nov 12;36(23):3674-85.