Details of the Drug

General Information of Drug (ID: DMJ53DR)

• Drug Name: US10035778, Example 16
• Synonyms: SCHEMBL19067135; BDBM279575; US10035778, Example 16; Preparation of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 573.9
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C23H23ClF3N5O7
  IUPAC Name: (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
  Canonical SMILES: C1C(CN=C(N1)NC2=CC(=CC(=C2)C(=O)NCC(=O)N[C@@H](CC(=O)O)C3=CC(=CC(=C3)Cl)OC(F)(F)F)O)O
  InChI: InChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
  InChIKey: BQYBIJDRTDZCAJ-SFHVURJKSA-N
• Cross-matching ID:
  PubChem CID: 130177149
  TTD ID: D04KXV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin beta-8 (ITGB8)	TTIF29E	ITB8_HUMAN	Inhibitor	[1]

References

• [1] Meta-azacyclic amino benzoic acid derivatives as pan integrin antagonists. US10035778.