General Information of the Compound
Compound ID
CP0482404
Compound Name
(E)-N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
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Structure
Formula
C26H30N4O
Molecular Weight
414.553
Canonical SMILES
CN(Cc1ccccc1NC(=O)\C=C\c1cnn(c1)-c1ccccc1)C1CCCCC1
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InChI
InChI=1S/C26H30N4O/c1-29(23-11-4-2-5-12-23)20-22-10-8-9-15-25(22)28-26(31)17-16-21-18-27-30(19-21)24-13-6-3-7-14-24/h3,6-10,13-19,23H,2,4-5,11-12,20H2,1H3,(H,28,31)/b17-16+
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InChIKey
LYDMAPBRYYUUGQ-WUKNDPDISA-N
Physicochemical Property
logP
5.2887
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 40136736
ChEMBL ID
CHEMBL2381217
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5840 nM
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