General Information of the Compound
Compound ID
CP0565576
Compound Name
US9682955, 40
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Structure
Formula
C33H27Cl2F3N4O3
Molecular Weight
655.504
Canonical SMILES
OCCNC(=O)COc1nc(NCc2cccc(c2)C(F)(F)F)c2cc(ccc2n1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C33H27Cl2F3N4O3/c34-25-9-4-21(5-10-25)30(22-6-11-26(35)12-7-22)23-8-13-28-27(17-23)31(42-32(41-28)45-19-29(44)39-14-15-43)40-18-20-2-1-3-24(16-20)33(36,37)38/h1-13,16-17,30,43H,14-15,18-19H2,(H,39,44)(H,40,41,42)
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InChIKey
YMRAMJXPOJXMAC-UHFFFAOYSA-N
Physicochemical Property
logP
7.235
Rotatable Bonds
11
Heavy Atom Count
45
Polar Areas
96.37
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: 118916083
ChEMBL ID
CHEMBL4758427
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 = 10 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 = 1670 nM
   TI
   LI
   LO
   TS