General Information of the Compound
Compound ID
CP0426521
Compound Name
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
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Structure
Formula
C55H76Cl2F3N3O17S
Molecular Weight
1211.184
Canonical SMILES
OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(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/C55H76Cl2F3N3O17S/c56-46-5-1-43(2-6-46)53(44-3-7-47(57)8-4-44)45-41-49-50(62-48-10-14-63(15-11-48)81(66,67)55(58,59)60)9-13-61-54(49)51(42-45)80-40-39-79-38-37-78-36-35-77-34-33-76-32-31-75-30-29-74-28-27-73-26-25-72-24-23-71-22-21-70-20-19-69-18-17-68-16-12-52(64)65/h1-9,13,41-42,48,53H,10-12,14-40H2,(H,61,62)(H,64,65)
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InChIKey
LAZPBWIPTQDNQW-UHFFFAOYSA-N
Physicochemical Property
logP
7.5004
Rotatable Bonds
46
Heavy Atom Count
81
Polar Areas
219.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
18
Complexity
81

"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: 145982389
ChEMBL ID
CHEMBL4281028
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 = 77 nM
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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 = 742 nM
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