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
  ChEBI ID: CHEMBL5819051
  TTD ID: D0UB5E
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.