General Information of the Compound
Compound ID
CP0190381
Compound Name
US9266835, 100
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Structure
Formula
C31H31Cl2F3N4O4S
Molecular Weight
683.58
Canonical SMILES
COCCNc1cc(cc2c(NC3CCN(CC3)S(=O)(=O)C(F)(F)F)cc(=O)[nH]c12)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C31H31Cl2F3N4O4S/c1-44-15-12-37-27-17-21(29(19-2-6-22(32)7-3-19)20-4-8-23(33)9-5-20)16-25-26(18-28(41)39-30(25)27)38-24-10-13-40(14-11-24)45(42,43)31(34,35)36/h2-9,16-18,24,29,37H,10-15H2,1H3,(H2,38,39,41)
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InChIKey
ATUVZQXGZJTZJB-UHFFFAOYSA-N
Physicochemical Property
logP
6.7993
Rotatable Bonds
10
Heavy Atom Count
45
Polar Areas
103.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 118323997
ChEMBL ID
CHEMBL3920667
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 = 6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 6 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 = 200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 200 nM