General Information of the Compound
Compound ID
CP0408904
Compound Name
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
    Show/Hide
Structure
Formula
C26H33FN2O3
Molecular Weight
440.559
Canonical SMILES
COc1ccc(cc1OC)C(=O)N(CCC1CCCN1C)C\C(C)=C\c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C26H33FN2O3/c1-19(16-20-7-10-22(27)11-8-20)18-29(15-13-23-6-5-14-28(23)2)26(30)21-9-12-24(31-3)25(17-21)32-4/h7-12,16-17,23H,5-6,13-15,18H2,1-4H3/b19-16+
    Show/Hide
InChIKey
YEZCZXHJXOSHDY-KNTRCKAVSA-N
Physicochemical Property
logP
4.8729
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 59052145
SID: 140106882
ChEMBL ID
CHEMBL2013225
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: PT04108, Atypical chemokine receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 79.43 nM
   TI
   LI
   LO
   TS