Details of the Drug

General Information of Drug (ID: DMBN6W2)

• Drug Name: US10035778, Example 12
• Synonyms: SCHEMBL19067109; BDBM279571; US10035778, Example 12; Preparation of (3S)-3-[3-chloro-5-methyl-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): 2:
  Molecular Weight (mw); 503.9
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H26ClN5O6
  IUPAC Name: (3S)-3-(3-chloro-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
  Canonical SMILES: CC1=CC(=CC(=C1)Cl)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O
  InChI: InChI=1S/C23H26ClN5O6/c1-12-2-13(4-15(24)3-12)19(8-21(33)34)29-20(32)11-25-22(35)14-5-16(7-17(30)6-14)28-23-26-9-18(31)10-27-23/h2-7,18-19,30-31H,8-11H2,1H3,(H,25,35)(H,29,32)(H,33,34)(H2,26,27,28)/t19-/m0/s1
  InChIKey: UCBYYQWMMNUSGH-IBGZPJMESA-N
• Cross-matching ID:
  PubChem CID: 130177126
  TTD ID: D0UB5E

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.