Details of the Drug

General Information of Drug (ID: DMDETKY)

• Drug Name: Pyrazole and thiophene derivative 4
• Synonyms: PMID26924192-Compound-92
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 372.4
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C18H16N2O5S
  IUPAC Name: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ylthieno[2,3-e][1,3]oxazin-4-one
  Canonical SMILES: C1COCCN1C2=NC(=O)C3=C(O2)C(=CS3)C4=CC5=C(C=C4)OCCO5
  InChI: InChI=1S/C18H16N2O5S/c21-17-16-15(25-18(19-17)20-3-5-22-6-4-20)12(10-26-16)11-1-2-13-14(9-11)24-8-7-23-13/h1-2,9-10H,3-8H2
  InChIKey: RQLXBUCYHIVDGH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118487470
  TTD ID: D05LTB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bromodomain-containing protein 4 (BRD4)	TTRA6BO	BRD4_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Bromodomain-containing protein 4 (BRD4)	DTT	BRD4	3.27E-01	0.02	0.04

References

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