Details of the Drug

General Information of Drug (ID: DMT46PS)

• Drug Name: Isoxazole-based bicyclic compound 5
• Synonyms: PMID26924192-Compound-65
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 391.4
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H21N5O3
  IUPAC Name: 1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-4-nitrobenzimidazol-2-amine
  Canonical SMILES: CCNC1=NC2=C(N1CC3=CC=CC=C3)C=C(C=C2[N+](=O)[O-])C4=C(ON=C4C)C
  InChI: InChI=1S/C21H21N5O3/c1-4-22-21-23-20-17(25(21)12-15-8-6-5-7-9-15)10-16(11-18(20)26(27)28)19-13(2)24-29-14(19)3/h5-11H,4,12H2,1-3H3,(H,22,23)
  InChIKey: ANFSRXMOJNUJCH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 121375944
  TTD ID: D0B8GA

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.