General Information of the Compound
Compound ID
CP0492959
Compound Name
US9422235, 73
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Structure
Formula
C16H15ClF3N3O2S
Molecular Weight
405.829
Canonical SMILES
FC(F)(F)c1cc(Nc2cccnc2Cl)ccc1S(=O)(=O)NCC1CC1
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InChI
InChI=1S/C16H15ClF3N3O2S/c17-15-13(2-1-7-21-15)23-11-5-6-14(12(8-11)16(18,19)20)26(24,25)22-9-10-3-4-10/h1-2,5-8,10,22-23H,3-4,9H2
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InChIKey
PAKBVBIXBHXATQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1857
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
71.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 24946708
SID: 56244430
ChEMBL ID
CHEMBL3900989
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)  2
1
IC50 = 95.6 nM
   TI
   LI
   LO
   TS
2
Ki = 43.27 nM
   TI
   LI
   LO
   TS