Details of the Drug

General Information of Drug (ID: DM1YLF6)

Drug Name
PMID17574411C42
Synonyms GTPL3001; BDBM50215672
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) 573.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H31F2N2O5-
IUPAC Name
(3R,5R)-7-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-4-oxo-3-propan-2-ylpyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
Canonical SMILES
CC(C)N1C(=C(C2=C1C(=O)N(C3=CC=CC=C32)C4=CC(=CC=C4)F)C5=CC=C(C=C5)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
InChI
InChI=1S/C33H32F2N2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-21(34)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-22(35)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
InChIKey
BJKPZWFEYXVKOA-JWQCQUIFSA-M
Cross-matching ID
PubChem CID
56947029
TTD ID
D0G6PS

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 Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4531-7.