Details of the Drug

General Information of Drug (ID: DM28XHN)

• Drug Name: US10035778, Example 1
• Synonyms: SCHEMBL19067133; US10035778, Example 1; BDBM279560; Preparation of (3S)-3-(3,5-dibromophenyl)-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): 2:
  Molecular Weight (mw); 613.3
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H23Br2N5O6
  IUPAC Name: (3S)-3-(3,5-dibromophenyl)-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)Br)Br)O)O
  InChI: InChI=1S/C22H23Br2N5O6/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)29-19(32)10-25-21(35)12-3-15(6-16(30)4-12)28-22-26-8-17(31)9-27-22/h1-6,17-18,30-31H,7-10H2,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
  InChIKey: BWAUVRFZNDRMLY-SFHVURJKSA-N
• Cross-matching ID:
  PubChem CID: 130177146
  TTD ID: D0QG9P

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.