General Information of the Compound
Compound ID
CP0536474
Compound Name
N-[1-[(4-ethoxybenzoyl)amino]propan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
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Structure
Formula
C23H23F3N4O3
Molecular Weight
460.456
Canonical SMILES
CCOc1ccc(cc1)C(=O)NCC(C)NC(=O)c1cn(nc1C(F)(F)F)-c1ccccc1
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InChI
InChI=1S/C23H23F3N4O3/c1-3-33-18-11-9-16(10-12-18)21(31)27-13-15(2)28-22(32)19-14-30(17-7-5-4-6-8-17)29-20(19)23(24,25)26/h4-12,14-15H,3,13H2,1-2H3,(H,27,31)(H,28,32)
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InChIKey
IBEVOLBBYRFIRS-UHFFFAOYSA-N
Physicochemical Property
logP
3.8381
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
85.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 46885138
ChEMBL ID
CHEMBL1091906
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: PT02536, Diacylglycerol O-acyltransferase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2800 nM
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