General Information of the Compound
Compound ID
CP0772732
Compound Name
US9266835, 25
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Structure
Formula
C27H19ClN2OS
Molecular Weight
454.982
Canonical SMILES
O=c1cc(/C=C/c2ccccc2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
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InChI
InChI=1S/C27H19ClN2OS/c28-22-11-8-19(9-12-22)26(27-29-14-15-32-27)21-10-13-24-23(16-21)20(17-25(31)30-24)7-6-18-4-2-1-3-5-18/h1-17,26H,(H,30,31)/b7-6+
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InChIKey
KNHYBRQNNQTXIQ-VOTSOKGWSA-N
Physicochemical Property
logP
6.9886
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
45.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 118324068
ChEMBL ID
CHEMBL3986218
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 = 817 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 816 nM