Details of the Drug

General Information of Drug (ID: DMMVHY4)

• Drug Name: Benzothiazine derivative 1
• Synonyms: PMID26161698-Compound-50
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 537.4
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H14Cl2N2O6S2
  IUPAC Name: (2Z)-6-[(2,6-dichlorophenyl)methylsulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-4H-1,4-benzothiazin-3-one
  Canonical SMILES: C1=CC(=C(C(=C1)Cl)CS(=O)(=O)C2=CC3=C(C=C2)S/C(=C\\C4=CC(=C(C=C4)O)[N+](=O)[O-])/C(=O)N3)Cl
  InChI: InChI=1S/C22H14Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)/b21-9-
  InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
• Cross-matching ID:
  PubChem CID: 90074871
  TTD ID: D00BFF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 9 (CDK9)	TT1LVF2	CDK9_HUMAN	Inhibitor	[1]
Serine/threonine-protein kinase pim-1 (PIM1)	TTTN5QW	PIM1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cyclin-dependent kinase 9 (CDK9)	DTT	CDK9	4.38E-01	-0.04	-0.1

References

• [1] Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.