General Information of the Compound
Compound ID
CP0700560
Compound Name
US9266835, 135
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Structure
Formula
C29H26ClF4N3O3S
Molecular Weight
608.057
Canonical SMILES
O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(Cc3ccc(F)cc3)c3ccc(Cl)cc3)ccc2[nH]1
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InChI
InChI=1S/C29H26ClF4N3O3S/c30-21-6-3-19(4-7-21)24(15-18-1-8-22(31)9-2-18)20-5-10-26-25(16-20)27(17-28(38)36-26)35-23-11-13-37(14-12-23)41(39,40)29(32,33)34/h1-10,16-17,23-24H,11-15H2,(H2,35,36,38)
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InChIKey
PHKMBHSVEAYADC-UHFFFAOYSA-N
Physicochemical Property
logP
6.4211
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
82.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 118323979
ChEMBL ID
CHEMBL3933648
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 = 1100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1100 nM