Details of the Drug

General Information of Drug (ID: DM2NBXR)

• Drug Name: BMY-21950
• Synonyms: Rac-erythro-9,9-Bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyl-1H-tetrazol-5-yl)-6,8-nonadienoic acid sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Hyperlipidaemia	5C80	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 478.4
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 9
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C23H21F2N4NaO4
  IUPAC Name: sodium;(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
  Canonical SMILES: CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O.[Na+]
  InChI: InChI=1S/C23H22F2N4O4.Na/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15;/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33);/q;+1/p-1/b11-10+;/t18-,19-;/m0./s1
  InChIKey: NTDIRNUKAZNMSW-IYVGUKHKSA-M
• Cross-matching ID:
  PubChem CID: 23665941
  CAS Number: 131177-45-2
  TTD ID: D04NCJ

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 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

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: 2981).
• [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.