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
  ChEBI ID: CHEMBL3427712
  TTD ID: DDV09U
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.