Details of the Drug

General Information of Drug (ID: DMLK2VT)

Drug Name

5-Phenyl-6-thia-10b-aza-benzo[e]azulen-4-one

Synonyms

NSC675284; CHEMBL32718; 6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one; 6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7(6h)-one; AC1L8OAU; 5-Phenyl-6-thia-10b-aza-benzo[e]azulen-4-one; CTK8D2539; BDBM50041512; NSC-675284

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)

291.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H13NOS
IUPAC Name: 6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Canonical SMILES: C1=CC=C(C=C1)C2C(=O)C3=CC=CN3C4=CC=CC=C4S2
InChI: InChI=1S/C18H13NOS/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H
InChIKey: NZZPYZUATMBWAV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 384831
TTD ID: D08AWL

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]

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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.