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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.