Details of the Drug

General Information of Drug (ID: DMUBCVL)

Drug Name
5-Phenyl-6-thia-10b-aza-benzo[e]azulene
Synonyms CHEMBL358133; 5-Phenyl-6-thia-10b-aza-benzo[e]azulene; ZINC13603874; BDBM50029752
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) 275.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C18H13NS
IUPAC Name
6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
Canonical SMILES
C1=CC=C(C=C1)C2=CC3=CC=CN3C4=CC=CC=C4S2
InChI
InChI=1S/C18H13NS/c1-2-7-14(8-3-1)18-13-15-9-6-12-19(15)16-10-4-5-11-17(16)20-18/h1-13H
InChIKey
XBVRXEAOFZWJAH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13057872
TTD ID
D0A3TE

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 A concerted study using binding measurements, X-ray structural data, and molecular modeling on the stereochemical features responsible for the affi... J Med Chem. 1995 Nov 10;38(23):4730-8.