General Information of the Compound
Compound ID
CP0450107
Compound Name
US8859596, 147
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Formula
C24H33F3N4O3S
Molecular Weight
514.614
Canonical SMILES
CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(nn1CC1CCCCO1)C(C)(C)C)C(F)(F)F
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InChI
InChI=1S/C24H33F3N4O3S/c1-22(2,3)20-29-31(14-16-9-7-8-12-33-16)21(35-20)28-19(32)17-13-15(24(25,26)27)10-11-18(17)34-30-23(4,5)6/h10-11,13,16,30H,7-9,12,14H2,1-6H3/b28-21-
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InChIKey
JLBOVSCGDXMEQU-HFTWOUSFSA-N
Physicochemical Property
logP
5.253
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
77.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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
SID: 92299478
ChEMBL ID
CHEMBL3650086
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: PT02333, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.7 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 = 1.7 nM
   TI
   LI
   LO
   TS