Details of the Drug

General Information of Drug (ID: DMVGC7H)

Drug Name

6-Thia-10b-aza-benzo[e]azulen-4-one

Synonyms

80008-53-3; NSC363827; Pyrrolo(2,1-d)(1,5)benzothiazepin-7(6H)-one; pyrrolo[2,1-d][1,5]benzothiazepin-7-one; CHEMBL286138; Pyrrolo[2,1-d][1,5]benzothiazepin-7(6H)-one; NSC 363827; 6-Thia-10b-aza-benzo[e]azulen-4-one; AC1L7OX1; CTK3F0749; DTXSID30230010; ZINC1585392; BDBM50041484

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

215.27

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H9NOS
IUPAC Name: pyrrolo[2,1-d][1,5]benzothiazepin-7-one
Canonical SMILES: C1C(=O)C2=CC=CN2C3=CC=CC=C3S1
InChI: InChI=1S/C12H9NOS/c14-11-8-15-12-6-2-1-4-10(12)13-7-3-5-9(11)13/h1-7H,8H2
InChIKey: WRMQVQBFXFIZIY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 338956
CAS Number: 80008-53-3
TTD ID: D07WPM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Translocator protein (TSPO)	TTPTXIN	TSPO_HUMAN	Inhibitor	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel ligands specific for mitochondrial benzodiazepine receptors: 6-arylpyrrolo[2,1-d][1,5]benzothiazepine derivatives. Synthesis, structure-activ... J Med Chem. 1994 May 13;37(10):1427-38.