General Information of the Compound
Compound ID
CP0440160
Compound Name
US9815790, 2
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Structure
Formula
C43H54Cl2F3N3O10S
Molecular Weight
932.883
Canonical SMILES
COCCOCCOCCOCCOCCOCCOCCOc1cc(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/C43H54Cl2F3N3O10S/c1-54-16-17-55-18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-28-29-61-41-31-40(49-37-12-14-51(15-13-37)62(52,53)43(46,47)48)38-30-34(6-11-39(38)50-41)42(32-2-7-35(44)8-3-32)33-4-9-36(45)10-5-33/h2-11,30-31,37,42H,12-29H2,1H3,(H,49,50)
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InChIKey
DIXRYIXTTKWMBM-UHFFFAOYSA-N
Physicochemical Property
logP
7.5725
Rotatable Bonds
28
Heavy Atom Count
62
Polar Areas
136.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
12
Complexity
62

"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: 126630168
ChEMBL ID
CHEMBL4277164
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 = 457 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 = 5900 nM
   TI
   LI
   LO
   TS