General Information of the Compound
Compound ID
CP0468462
Compound Name
dibenzothiazepine, 12b
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Structure
Formula
C26H24ClN3OS
Molecular Weight
462.018
Canonical SMILES
Clc1cccc(CNC(=O)c2ccc3Sc4ccccc4C(=Nc3c2)N2CCCCC2)c1
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InChI
InChI=1S/C26H24ClN3OS/c27-20-8-6-7-18(15-20)17-28-26(31)19-11-12-24-22(16-19)29-25(30-13-4-1-5-14-30)21-9-2-3-10-23(21)32-24/h2-3,6-12,15-16H,1,4-5,13-14,17H2,(H,28,31)
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InChIKey
VUSGRGCRFANYMJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.2988
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
44.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 42617994
ChEMBL ID
CHEMBL482566
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.3162 nM
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