Details of the Drug

General Information of Drug (ID: DM59TI2)

Drug Name

M9831

Synonyms

2-Methyl-1,3-benzothiazole-5-carboxylic acid; 24851-69-2; 2-Methylbenzo[d]thiazole-5-carboxylic acid; 2-Methyl-benzothiazole-5-carboxylic acid; 2-methyl-1,3-benzothiazole-5-carboxylic acid; 5-Benzothiazolecarboxylic acid, 2-methyl-; 2-methylbenzothiazole-5-carboxylic acid; SMR000015267; MLS000030206; AC1LDLFR; AC1Q2PD7; SCHEMBL1105986; cid_649953; CHEMBL1480093; CTK0J4554; KS-00000IVD; BDBM87603; DTXSID50349491; MolPort-002-499-021; TVUFPZOJUJGDDD-UHFFFAOYSA-N; HMS2396B08; ZINC873707; ZX-CM001754; ZX-AL001070; ANW-56675; AKOS000320290; FCH1781098; CS-W019372; MCULE-8154234969; FS

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

193.22

Topological Polar Surface Area (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H7NO2S
IUPAC Name: 2-methyl-1,3-benzothiazole-5-carboxylic acid
Canonical SMILES: CC1=NC2=C(S1)C=CC(=C2)C(=O)O
InChI: InChI=1S/C9H7NO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey: TVUFPZOJUJGDDD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 649953
CAS Number: 24851-69-2
TTD ID: D02IKF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA-dependent protein kinase catalytic (PRKDC)	TTK3PY9	PRKDC_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	AZD7648 is a potent and selective DNA-PK inhibitor that enhances radiation, chemotherapy and olaparib activity. Nat Commun. 2019 Nov 7;10(1):5065.
3	Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9.
4	Identification of a highly potent and selective DNA-dependent protein kinase (DNA-PK) inhibitor (NU7441) by screening of chromenone libraries. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6083-7.
5	Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach. J Med Chem. 2005 Dec 1;48(24):7829-46.
6	A pharmacological map of the PI3-K family defines a role for p110alpha in insulin signaling. Cell. 2006 May 19;125(4):733-47.
7	1-substituted (Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chromen-4-ones endowed with dual DNA-PK/PI3-K inhibitory activity. J Med Chem. 2013 Aug 22;56(16):6386-401.
8	Selective benzopyranone and pyrimido[2,1-a]isoquinolin-4-one inhibitors of DNA-dependent protein kinase: synthesis, structure-activity studies, and... J Med Chem. 2005 Jan 27;48(2):569-85.