General Information of the Compound
Compound ID
CP0467704
Compound Name
ethyl 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyacetate
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Structure
Formula
C32H30Cl2F3N3O5S
Molecular Weight
696.575
Canonical SMILES
CCOC(=O)COc1cc(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/C32H30Cl2F3N3O5S/c1-2-44-29(41)19-45-28-18-22(30(20-3-7-23(33)8-4-20)21-5-9-24(34)10-6-21)17-26-27(11-14-38-31(26)28)39-25-12-15-40(16-13-25)46(42,43)32(35,36)37/h3-11,14,17-18,25,30H,2,12-13,15-16,19H2,1H3,(H,38,39)
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InChIKey
HGLRGRJMMRGBOP-UHFFFAOYSA-N
Physicochemical Property
logP
7.3896
Rotatable Bonds
10
Heavy Atom Count
46
Polar Areas
97.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 145987549
ChEMBL ID
CHEMBL4290482
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 = 126 nM
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   LI
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   TS
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 = 3400 nM
   TI
   LI
   LO
   TS