Details of the Drug

General Information of Drug (ID: DMWMRKJ)

• Drug Name: Isoxazole-based bicyclic compound 3
• Synonyms: PMID26924192-Compound-63
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 334.4
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C19H18N4O2
  IUPAC Name: 7-amino-3-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-one
  Canonical SMILES: CC1=C(C(=NO1)C)C2=CC(=C3C(=C2)N(C(=O)N3)CC4=CC=CC=C4)N
  InChI: InChI=1S/C19H18N4O2/c1-11-17(12(2)25-22-11)14-8-15(20)18-16(9-14)23(19(24)21-18)10-13-6-4-3-5-7-13/h3-9H,10,20H2,1-2H3,(H,21,24)
  InChIKey: HWHJKVNNLYESRW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 87057247
  TTD ID: D0ON7G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain and extraterminal domain protein (BET)	TTE4BSY	NOUNIPROTAC	Inhibitor	[1]

References

• [1] BET inhibitors in cancer therapeutics: a patent review.Expert Opin Ther Pat. 2016;26(4):505-22.