Details of the Drug

General Information of Drug (ID: DMW8XME)

Drug Name

7-Pyridin-3-yl-2H-1,4-benzothiazin-3(4H)-one

Synonyms

CHEMBL509971; 7-Pyridin-3-yl-2H-1,4-benzothiazin-3(4H)-one; SCHEMBL1119417

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)

242.3

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H10N2OS
IUPAC Name: 7-pyridin-3-yl-4H-1,4-benzothiazin-3-one
Canonical SMILES: C1C(=O)NC2=C(S1)C=C(C=C2)C3=CN=CC=C3
InChI: InChI=1S/C13H10N2OS/c16-13-8-17-12-6-9(3-4-11(12)15-13)10-2-1-5-14-7-10/h1-7H,8H2,(H,15,16)
InChIKey: QVFBOIKMDDLOQP-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_HUMAN	Inhibitor	[1]

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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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

Molecular Expression Atlas (MEA)

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References

1	In vivo active aldosterone synthase inhibitors with improved selectivity: lead optimization providing a series of pyridine substituted 3,4-dihydro-... J Med Chem. 2008 Dec 25;51(24):8077-87.