General Information of the Compound
Compound ID
CP0426522
Compound Name
US9266835, 530
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Structure
Formula
C31H30Cl2F3N3O4S
Molecular Weight
668.565
Canonical SMILES
COCCOc1cc(NC2CCN(CC2)S(=O)(=O)C(F)(F)F)c2cc(ccc2n1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C31H30Cl2F3N3O4S/c1-42-16-17-43-29-19-28(37-25-12-14-39(15-13-25)44(40,41)31(34,35)36)26-18-22(6-11-27(26)38-29)30(20-2-7-23(32)8-3-20)21-4-9-24(33)10-5-21/h2-11,18-19,25,30H,12-17H2,1H3,(H,37,38)
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InChIKey
HNJYDJYOCZGCSR-UHFFFAOYSA-N
Physicochemical Property
logP
7.4729
Rotatable Bonds
10
Heavy Atom Count
44
Polar Areas
80.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
44

"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: 118324131
ChEMBL ID
CHEMBL3973835
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 = 22 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 23 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