General Information of the Compound
Compound ID
CP0404951
Compound Name
4-oxo-7-phenylsulfanyl-1-(4-phenylsulfanylbutyl)-N-[(1R,2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
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Structure
Formula
C36H40N2O2S2
Molecular Weight
596.862
Canonical SMILES
CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCSc2ccccc2)c2cc(Sc3ccccc3)ccc2c1=O
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InChI
InChI=1S/C36H40N2O2S2/c1-35(2)25-18-19-36(3,23-25)34(35)37-33(40)30-24-38(20-10-11-21-41-26-12-6-4-7-13-26)31-22-28(16-17-29(31)32(30)39)42-27-14-8-5-9-15-27/h4-9,12-17,22,24-25,34H,10-11,18-21,23H2,1-3H3,(H,37,40)/t25?,34-,36-/m1/s1
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InChIKey
KTGFGPPGPOJURC-MGJZLRMMSA-N
Physicochemical Property
logP
8.6698
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 71451268
ChEMBL ID
CHEMBL2152817
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 > 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 = 6.5 nM
   TI
   LI
   LO
   TS