Details of the Drug

General Information of Drug (ID: DM83VN6)

Drug Name

6-(3-Nitro-phenyl)-3H-benzothiazol-2-one

Synonyms

CHEMBL315445; 6-(3-Nitro-phenyl)-3H-benzothiazol-2-one; SCHEMBL6541670; NGWRFPUBBONZGG-UHFFFAOYSA-N; BDBM50105566

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)

272.28

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H8N2O3S
IUPAC Name: 6-(3-nitrophenyl)-3H-1,3-benzothiazol-2-one
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC3=C(C=C2)NC(=O)S3
InChI: InChI=1S/C13H8N2O3S/c16-13-14-11-5-4-9(7-12(11)19-13)8-2-1-3-10(6-8)15(17)18/h1-7H,(H,14,16)
InChIKey: NGWRFPUBBONZGG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Progesterone receptor (PGR)	DTT	PGR	3.26E-38	-3.79	-2.5

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationship of novel 6-aryl-1,4-dihydrobenzo[d][1,3]oxazine-2-thiones as progesterone receptor modulators leading... J Med Chem. 2005 Aug 11;48(16):5092-5.