Details of the Drug

General Information of Drug (ID: DMMVHY4)

Drug Name
Benzothiazine derivative 1
Synonyms PMID26161698-Compound-50
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL5280761
TTD ID
D00BFF
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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