General Information of the Compound
Compound ID
CP0240409
Compound Name
1-(4-methoxyphenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3-phenylpyrazole-4-carboxamide
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Structure
Formula
C25H30N4O3
Molecular Weight
434.54
Canonical SMILES
COc1ccc(cc1)-n1cc(C(=O)NCC(C)(C)N2CCOCC2)c(n1)-c1ccccc1
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InChI
InChI=1S/C25H30N4O3/c1-25(2,28-13-15-32-16-14-28)18-26-24(30)22-17-29(20-9-11-21(31-3)12-10-20)27-23(22)19-7-5-4-6-8-19/h4-12,17H,13-16,18H2,1-3H3,(H,26,30)
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InChIKey
BJPPOTJAQZGVIA-UHFFFAOYSA-N
Physicochemical Property
logP
3.3885
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
68.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

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PubChem ID
CID: 155570013
ChEMBL ID
CHEMBL4782583
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: PT03382, Lysine-specific demethylase 5B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 24.4 nM
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