General Information of the Compound
Compound ID
CP0462788
Compound Name
US8895592, 14
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Formula
C23H30F3N3O2S
Molecular Weight
469.573
Canonical SMILES
CC(C)Cn1cc(s\c1=N/C(=O)c1cc(ccc1OC[C@@H]1CCN1)C(F)(F)F)C(C)(C)C
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InChI
InChI=1S/C23H30F3N3O2S/c1-14(2)11-29-12-19(22(3,4)5)32-21(29)28-20(30)17-10-15(23(24,25)26)6-7-18(17)31-13-16-8-9-27-16/h6-7,10,12,14,16,27H,8-9,11,13H2,1-5H3/b28-21-/t16-/m0/s1
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InChIKey
NQRONVULFWEDBS-DOGFXQGNSA-N
Physicochemical Property
logP
5.0037
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
55.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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
SID: 99211723
ChEMBL ID
CHEMBL3647313
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 = 13 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 = 44 nM
   TI
   LI
   LO
   TS