General Information of the Compound
Compound ID
CP0453065
Compound Name
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-N-propyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
    Show/Hide
Structure
Formula
C19H26N2O3S
Molecular Weight
362.495
Canonical SMILES
CCCNC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2COCCc12
    Show/Hide
InChI
InChI=1S/C19H26N2O3S/c1-2-6-20-18(23)16-13-5-7-24-10-15(13)25-19(16)21-17(22)14-9-11-3-4-12(14)8-11/h11-12,14H,2-10H2,1H3,(H,20,23)(H,21,22)
    Show/Hide
InChIKey
KJXQJKGIDTXDBB-UHFFFAOYSA-N
Physicochemical Property
logP
3.3353
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 68904230
ChEMBL ID
CHEMBL2010906
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 104.71 nM
   TI
   LI
   LO
   TS
Protein ID: PT02333, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 269.15 nM
   TI
   LI
   LO
   TS