Details of the Drug

General Information of Drug (ID: DMLZBRM)

• Drug Name: US10179791, Compound 296
• Synonyms: SCHEMBL10265363; BDBM321333; US10179791, Compound 296
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 464
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C24H27ClFNO3S
  IUPAC Name: 3-[6-[(2-chloro-6-ethylphenyl)methylsulfanyl]-7-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
  Canonical SMILES: CCC1=C(C(=CC=C1)Cl)CSC2=C(C3=C(C=C2)C4(CCN(CC4)CCC(=O)O)CO3)F
  InChI: InChI=1S/C24H27ClFNO3S/c1-2-16-4-3-5-19(25)17(16)14-31-20-7-6-18-23(22(20)26)30-15-24(18)9-12-27(13-10-24)11-8-21(28)29/h3-7H,2,8-15H2,1H3,(H,28,29)
  InChIKey: QTCUMVXBAZTPSZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56599299
  TTD ID: D08BFF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sphingosine-1-phosphate receptor 3 (S1PR3)	TTDYP7I	S1PR3_HUMAN	Inhibitor	[1]

References

• [1] Spiro-cyclic amine derivatives as S1P modulators. US10179791.