Details of the Drug

General Information of Drug (ID: DMMI2EY)

• Drug Name: DS-1558
• Synonyms: 1202575-67-4; CHEMBL3427712; (S)-3-ethoxy-3-(4-(((R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)oxy)phenyl)propanoic acid; SCHEMBL1508316; BDBM50085568; SB18922; (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid; (3S)-3-Ethoxy-3-[4-[[(R)-4-(trifluoromethyl)-2,3-dihydro-1H-indene-1alpha-yl]oxy]phenyl]propanoic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 394.4
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C21H21F3O4
  IUPAC Name: (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
  Canonical SMILES: CCO[C@@H](CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C2C=CC=C3C(F)(F)F
  InChI: InChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
  InChIKey: YHLQVQKZDZYMIP-MOPGFXCFSA-N
• Cross-matching ID:
  PubChem CID: 45107312
  TTD ID: DDV09U

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] Targeting metabolic dysregulation for fibrosis therapy. Nat Rev Drug Discov. 2020 Jan;19(1):57-75.
• [2] Discovery of DS-1558: A Potent and Orally Bioavailable GPR40 Agonist. ACS Med Chem Lett. 2015 Jan 13;6(3):266-70.