General Information of the Compound
Compound ID
CP0485554
Compound Name
dibenzothiazepine, 12k
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Structure
Formula
C24H23N3OS
Molecular Weight
401.535
Canonical SMILES
CC(C)CCNC(=O)c1ccc2Sc3ccccc3C(=Nc2c1)c1ccccn1
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InChI
InChI=1S/C24H23N3OS/c1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22/h3-11,13,15-16H,12,14H2,1-2H3,(H,26,28)
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InChIKey
YIJTUAAKYALJPU-UHFFFAOYSA-N
Physicochemical Property
logP
5.4912
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
54.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 42617997
ChEMBL ID
CHEMBL520509
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 = 1.585 nM
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