Details of the Drug

General Information of Drug (ID: DME8CQA)

• Drug Name: Isoxazole-based bicyclic compound 18
• Synonyms: PMID26924192-Compound-78
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 391.4
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H21N3O4
  IUPAC Name: 6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxyethoxy)-1-(pyridin-2-ylmethyl)quinolin-2-one
  Canonical SMILES: CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)C=CC(=O)N3CC4=CC=CC=N4)OCCO
  InChI: InChI=1S/C22H21N3O4/c1-14-22(15(2)29-24-14)18-11-16-6-7-21(27)25(13-17-5-3-4-8-23-17)19(16)12-20(18)28-10-9-26/h3-8,11-12,26H,9-10,13H2,1-2H3
  InChIKey: OAVYHERNZVHDFP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 124137024
  TTD ID: D0PK4M

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.