Details of the Drug

General Information of Drug (ID: DMLX87P)

Drug Name
PMID17560788C29f
Synonyms GTPL2959; BDBM18382
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) 538.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H31FN2O7-2
IUPAC Name
4-[[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-1-ethyl-4-(4-fluorophenyl)-3-methylpyrrole-2-carbonyl]amino]methyl]benzoate
Canonical SMILES
CCN1C(=C(C(=C1C(=O)NCC2=CC=C(C=C2)C(=O)[O-])C)C3=CC=C(C=C3)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
InChI
InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1
InChIKey
MFLMXRSHJVIMRF-DHIUTWEWSA-L
Cross-matching ID
PubChem CID
56947057
TTD ID
D0O8XW

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 Discovery of pyrrole-based hepatoselective ligands as potent inhibitors of HMG-CoA reductase. Bioorg Med Chem. 2007 Aug 15;15(16):5576-89.