General Information of the Compound
Compound ID
CP0091635
Compound Name
1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
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Structure
Formula
C26H38N2O4
Molecular Weight
442.6
Canonical SMILES
OC(=O)C1(CCCCC1)NC(=O)c1cc2CCCCCCc2n(CC2CCCCC2)c1=O
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InChI
InChI=1S/C26H38N2O4/c29-23(27-26(25(31)32)15-9-4-10-16-26)21-17-20-13-7-1-2-8-14-22(20)28(24(21)30)18-19-11-5-3-6-12-19/h17,19H,1-16,18H2,(H,27,29)(H,31,32)
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InChIKey
JCBKHLWPNWGXIF-UHFFFAOYSA-N
Physicochemical Property
logP
4.6049
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
88.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 67520222
ChEMBL ID
CHEMBL2019081
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
IC50 = 76 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 181 nM
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6.7 nM