Details of the Drug

General Information of Drug (ID: DMM7RC5)

Drug Name
NCX-6560
Synonyms NCX 6560
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 675.7
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C37H42FN3O8
IUPAC Name
4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Canonical SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCCCCO[N+](=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C37H42FN3O8/c1-25(2)35-34(37(45)39-29-13-7-4-8-14-29)33(26-11-5-3-6-12-26)36(27-15-17-28(38)18-16-27)40(35)20-19-30(42)23-31(43)24-32(44)48-21-9-10-22-49-41(46)47/h3-8,11-18,25,30-31,42-43H,9-10,19-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKey
QBBIDMMGINYIJJ-FIRIVFDPSA-N
Cross-matching ID
PubChem CID
11239321
TTD ID
D0H0FX

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 Cardiovascular disease
ICD Disease Classification BA00-BE2Z
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 Lovastatin and beyond: the history of the HMG-CoA reductase inhibitors. Nat Rev Drug Discov. 2003 Jul;2(7):517-26.