General Information of the Compound
Compound ID
CP0405727
Compound Name
(5Z,8Z,11Z,13S,14Z)-N-cyclopropyl-20-isothiocyanato-13-methylicosa-5,8,11,14-tetraenamide
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Structure
Formula
C25H38N2OS
Molecular Weight
414.659
Canonical SMILES
C[C@@H](\C=C/CCCCCN=C=S)\C=C/C\C=C/C\C=C/CCCC(=O)NC1CC1
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InChI
InChI=1S/C25H38N2OS/c1-23(17-13-9-7-11-15-21-26-22-29)16-12-8-5-3-2-4-6-10-14-18-25(28)27-24-19-20-24/h3-6,12-13,16-17,23-24H,2,7-11,14-15,18-21H2,1H3,(H,27,28)/b5-3-,6-4-,16-12-,17-13-/t23-/m1/s1
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InChIKey
BARJBEHYTMHBBK-ZUIPPAGJSA-N
Physicochemical Property
logP
6.7396
Rotatable Bonds
17
Heavy Atom Count
29
Polar Areas
41.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 145971025
ChEMBL ID
CHEMBL4218835
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 22.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01998, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 47.7 nM
   TI
   LI
   LO
   TS