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]
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
ChEBI ID
CHEMBL32718
TTD ID
D08AWL
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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) 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.