Details of the Drug

General Information of Drug (ID: DMZFTLK)

Drug Name
BMY-22089
Synonyms (4R,6S)-6-[4,4-Bis(4-fluorophenyl)-3-(1-methyl-1H-tetrazol-5-yl)-1(E),3-butadienyl]-4-hydroxytetrahydropyran-2-one
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 438.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H20F2N4O3
IUPAC Name
(4R,6S)-6-[(1E)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one
Canonical SMILES
CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O
InChI
InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1
InChIKey
VIMMECPCYZXUCI-MMKWGKFASA-N
Cross-matching ID
PubChem CID
9932838
CAS Number
118845-59-3
TTD ID
D0E2CO

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hyperlipidaemia
ICD Disease Classification 5C80
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2973).
2 Selective inhibition of cholesterol synthesis in liver versus extrahepatic tissues by HMG-CoA reductase inhibitors. J Lipid Res. 1990 Jul;31(7):1271-82.