General Information of the Compound
Compound ID
CP0243591
Compound Name
US9266835, 49
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Structure
Formula
C29H26Cl2F3N3O3S
Molecular Weight
624.512
Canonical SMILES
Cn1c2ccc(cc2c(NC2CCN(CC2)S(=O)(=O)C(F)(F)F)cc1=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
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InChI
InChI=1S/C29H26Cl2F3N3O3S/c1-36-26-11-6-20(28(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19)16-24(26)25(17-27(36)38)35-23-12-14-37(15-13-23)41(39,40)29(32,33)34/h2-11,16-17,23,28,35H,12-15H2,1H3
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InChIKey
MIVBNSWKIKESQP-UHFFFAOYSA-N
Physicochemical Property
logP
6.7514
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
71.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 118324059
ChEMBL ID
CHEMBL3902168
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 = 24 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 24 nM
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 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 > 10000 nM