General Information of the Compound
Compound ID
CP0219426
Compound Name
US9266835, 541
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Structure
Formula
C28H24Cl2F3N3O3S
Molecular Weight
610.485
Canonical SMILES
Oc1cc(cc2c(NC3CCN(CC3)S(=O)(=O)C(F)(F)F)ccnc12)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C28H24Cl2F3N3O3S/c29-20-5-1-17(2-6-20)26(18-3-7-21(30)8-4-18)19-15-23-24(9-12-34-27(23)25(37)16-19)35-22-10-13-36(14-11-22)40(38,39)28(31,32)33/h1-9,12,15-16,22,26,37H,10-11,13-14H2,(H,34,35)
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InChIKey
PYASDRWFWNUQCN-UHFFFAOYSA-N
Physicochemical Property
logP
7.1533
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 118323944
ChEMBL ID
CHEMBL3921148
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 = 399 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 339 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 > 10000 nM