Details of the Drug

General Information of Drug (ID: DMID40H)

Drug Name
4-Methoxy-5-phenyl-6-thia-10b-aza-benzo[e]azulene
Synonyms CHEMBL142639; 4-Methoxy-5-phenyl-6-thia-10b-aza-benzo[e]azulene; ZINC13603872; BDBM50029753
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) 305.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H15NOS
IUPAC Name
7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
Canonical SMILES
COC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C19H15NOS/c1-21-18-16-11-7-13-20(16)15-10-5-6-12-17(15)22-19(18)14-8-3-2-4-9-14/h2-13H,1H3
InChIKey
AWMKYXNZIQHXIW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10494803
TTD ID
D0M1JT

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.