General Information of the Compound
Compound ID
CP0035757
Compound Name
dibenzothiazepine, 12a
    Show/Hide
Structure
Formula
C25H29N3OS
Molecular Weight
419.594
Canonical SMILES
O=C(NN1CCCCC1)c1ccc2Sc3ccccc3C(=Nc2c1)C1CCCCC1
    Show/Hide
InChI
InChI=1S/C25H29N3OS/c29-25(27-28-15-7-2-8-16-28)19-13-14-23-21(17-19)26-24(18-9-3-1-4-10-18)20-11-5-6-12-22(20)30-23/h5-6,11-14,17-18H,1-4,7-10,15-16H2,(H,27,29)
    Show/Hide
InChIKey
QPUXUSUONDVIKY-UHFFFAOYSA-N
Physicochemical Property
logP
5.983
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
44.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 42617993
ChEMBL ID
CHEMBL483749
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 = 2.512 nM
   TI
   LI
   LO
   TS