General Information of the Compound
Compound ID
CP0219312
Compound Name
US9266835, 44
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Structure
Formula
C28H24Cl2F3N3O3S
Molecular Weight
610.485
Canonical SMILES
FC(F)(F)S(=O)(=O)N1CCC(CC1)Nc1cc(=O)[nH]c2ccc(cc12)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C28H24Cl2F3N3O3S/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(37)35-24)34-22-11-13-36(14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27H,11-14H2,(H2,34,35,37)
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InChIKey
NFALLRQTKNBMAC-UHFFFAOYSA-N
Physicochemical Property
logP
6.741
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
82.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 91844670
ChEMBL ID
CHEMBL3945880
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 8.2 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.2 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 8 nM
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
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 5230 nM