Details of the Drug

General Information of Drug (ID: DMZME4N)

Drug Name

BN-82685

Synonyms

UNII-YLE5P531SS; BN-82685; YLE5P531SS; IRC-083065; SCHEMBL1917819; 4,7-Benzothiazoledione, 5-((2-(dimethylamino)ethyl)amino)-2-methyl-; 5-((2-(Dimethylamino)ethyl)amino)-2-methyl-1,3-benzothiazole-4,7-dione; 477603-18-2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

265.33

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H15N3O2S
IUPAC Name: 5-[2-(dimethylamino)ethylamino]-2-methyl-1,3-benzothiazole-4,7-dione
Canonical SMILES: CC1=NC2=C(S1)C(=O)C=C(C2=O)NCCN(C)C
InChI: InChI=1S/C12H15N3O2S/c1-7-14-10-11(17)8(13-4-5-15(2)3)6-9(16)12(10)18-7/h6,13H,4-5H2,1-3H3
InChIKey: MTUYOFGUEXWKLC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10286059
CAS Number: 477603-18-2
TTD ID: D0G8AG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
M-phase inducer phosphatase 3 (MPIP3)	TTESBNC	MPIP3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and biological evaluation of novel heterocyclic quinones as inhibitors of the dual specificity protein phosphatase CDC25C. Bioorg Med Chem Lett. 2006 Jan 1;16(1):171-5.