General Information of the Compound
Compound ID
CP0482044
Compound Name
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
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Structure
Formula
C27H35FN2O4
Molecular Weight
470.585
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)N(CCC1CCCN1C)C\C(C)=C\c1ccc(F)cc1
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InChI
InChI=1S/C27H35FN2O4/c1-19(15-20-8-10-22(28)11-9-20)18-30(14-12-23-7-6-13-29(23)2)27(31)21-16-24(32-3)26(34-5)25(17-21)33-4/h8-11,15-17,23H,6-7,12-14,18H2,1-5H3/b19-15+
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InChIKey
KBXQQZNEIGRMQI-XDJHFCHBSA-N
Physicochemical Property
logP
4.8815
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
51.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 59052144
SID: 140106881
ChEMBL ID
CHEMBL2013224
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 = 50.12 nM
   TI
   LI
   LO
   TS