General Information of the Compound
Compound ID
CP0440571
Compound Name
CAS_15998061
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Structure
Formula
C26H32N2O5S
Molecular Weight
484.618
Canonical SMILES
CCOc1ccccc1CNC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)N1CC(C)CC(C)C1
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InChI
InChI=1S/C26H32N2O5S/c1-5-32-23-9-7-6-8-20(23)14-27-26(29)25-19(4)22-13-21(10-11-24(22)33-25)34(30,31)28-15-17(2)12-18(3)16-28/h6-11,13,17-18H,5,12,14-16H2,1-4H3,(H,27,29)
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InChIKey
WKIPITWCGDNMDT-UHFFFAOYSA-N
Physicochemical Property
logP
4.73652
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
88.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 15998061
ChEMBL ID
CHEMBL257713
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 = 97 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 = 9900 nM
   TI
   LI
   LO
   TS