Details of the Drug

General Information of Drug (ID: DM4BZEJ)

• Drug Name: BMS-986118
• Synonyms: CHEMBL4080226; 1610562-74-7; 2-((4S,5S)-1-(4-(((3R,4R)-1-(5-chloro-2-methoxypyridin-4-yl)-3-methylpiperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid; SCHEMBL15710831; BDBM50243975; 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-chloro-2-methoxypyridin-4-yl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

Indication

Disease Entry	ICD 11	Status	REF
Type 2 diabetes	5A11	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 541
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C25H28ClF3N4O4
  IUPAC Name: 2-[(3S,4S)-2-[4-[(3R,4R)-1-(5-chloro-2-methoxypyridin-4-yl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
  Canonical SMILES: C[C@@H]1CN(CC[C@H]1OC2=CC=C(C=C2)N3[C@H]([C@@H](C(=N3)C(F)(F)F)C)CC(=O)O)C4=CC(=NC=C4Cl)OC
  InChI: InChI=1S/C25H28ClF3N4O4/c1-14-13-32(20-10-22(36-3)30-12-18(20)26)9-8-21(14)37-17-6-4-16(5-7-17)33-19(11-23(34)35)15(2)24(31-33)25(27,28)29/h4-7,10,12,14-15,19,21H,8-9,11,13H2,1-3H3,(H,34,35)/t14-,15+,19+,21-/m1/s1
  InChIKey: GKIUHMMLGAMMOO-OITFXXTJSA-N
• Cross-matching ID:
  PubChem CID: 76900387
  TTD ID: DRN30U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Free fatty acid receptor 1 (GPR40)	TTB8FUC	FFAR1_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 05 Endocrine, nutritional or metabolic disease
• Disease Class: ICD-11: 5A11 Type 2 diabetes mellitus
• The Studied Tissue: Liver tissue
• The Studied Disease: Type 2 diabetes [ICD-11:5A11]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Free fatty acid receptor 1 (GPR40)	DTT	FFAR1	6.14E-01	-0.08	-1.33

References

• [1] Free fatty acid receptor agonists for the treatment of type 2 diabetes: drugs in preclinical to phase II clinical development. Expert Opin Investig Drugs. 2016 Aug;25(8):871-90.
• [2] Discovery of Potent and Orally Bioavailable Dihydropyrazole GPR40 Agonists. J Med Chem. 2018 Feb 8;61(3):681-694.