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
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	537.4
	Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Cell cycle kinases as therapeutic targets for cancer. Nat Rev Drug Discov. 2009 Jul;8(7):547-66.
4	Small-molecule multi-targeted kinase inhibitor RGB-286638 triggers P53-dependent and -independent anti-multiple myeloma activity through inhibition of transcriptional CDKs. Leukemia. 2013 Dec;27(12):2366-75.
5	Mechanism of action of SNS-032, a novel cyclin-dependent kinase inhibitor, in chronic lymphocytic leukemia. Blood. 2009 May 7;113(19):4637-45.
6	Clinical pipeline report, company report or official report of BioTheryX.
7	Clinical pipeline report, company report or official report of Sumitomo Dainippon Pharma.
8	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2158).
9	123 Antitumor activity of CXR1002, a novel anti-cancer clinical phase compound that induces ER stress and inhibits PIM kinases: Human tumor xenograft efficacy and in vitro mode of action. EJC Supplements, 2010; 8(7):45-46.
10	Leucettines, a class of potent inhibitors of cdc2-like kinases and dual specificity, tyrosine phosphorylation regulated kinases derived from the marine sponge leucettamine B: modulation of alternative pre-RNA splicing. J Med Chem. 2011 Jun 23;54(12):4172-86.
11	7-(4H-1,2,4-Triazol-3-yl)benzo[c][2,6]naphthyridines: a novel class of Pim kinase inhibitors with potent cell antiproliferative activity. Bioorg Med Chem Lett. 2011 Nov 15;21(22):6687-92.
12	7,8-dichloro-1-oxo-beta-carbolines as a versatile scaffold for the development of potent and selective kinase inhibitors with unusual binding modes. J Med Chem. 2012 Jan 12;55(1):403-13.
13	Pim-1 inhibitor SMI-4a suppresses tumor growth in non-small cell lung cancer via PI3K/AKT/mTOR pathway. Onco Targets Ther. 2019 Apr 23;12:3043-3050.