General Information of the Compound
Compound ID
CP0570197
Compound Name
4-[(E)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
    Show/Hide
Structure
Formula
C32H38N2O4
Molecular Weight
514.666
Canonical SMILES
O=C(NOC1CCCCO1)c1ccc(\C=C(/CNC2CCCCC2)COc2cccc3ccccc23)cc1
    Show/Hide
InChI
InChI=1S/C32H38N2O4/c35-32(34-38-31-15-6-7-20-36-31)27-18-16-24(17-19-27)21-25(22-33-28-11-2-1-3-12-28)23-37-30-14-8-10-26-9-4-5-13-29(26)30/h4-5,8-10,13-14,16-19,21,28,31,33H,1-3,6-7,11-12,15,20,22-23H2,(H,34,35)/b25-21+
    Show/Hide
InChIKey
YHRRVGZBEGCGDS-NJNXFGOHSA-N
Physicochemical Property
logP
6.4125
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
68.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168287471
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: PT03393, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11500 nM
   TI
   LI
   LO
   TS