General Information of the Compound
Compound ID
CP0069657
Compound Name
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-(prop-2-enoylamino)benzamide
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Structure
Formula
C23H24N4O4
Molecular Weight
420.469
Canonical SMILES
COc1cc(CCc2cc(NC(=O)c3ccccc3NC(=O)C=C)n[nH]2)cc(OC)c1
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InChI
InChI=1S/C23H24N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,24,28)(H2,25,26,27,29)
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InChIKey
VJRPDSCCZRPRJC-UHFFFAOYSA-N
Physicochemical Property
logP
3.5889
Rotatable Bonds
9
Heavy Atom Count
31
Polar Areas
105.34
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 139554482
ChEMBL ID
CHEMBL4284069
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: PT01343, Fibroblast growth factor receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  4
1
IC50 = 0.8 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.5 nM
   TI
   LI
   LO
   TS
3
IC50 = 3.6 nM
   TI
   LI
   LO
   TS
4
IC50 = 443 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.5 nM
Protein ID: PT07029, Fibroblast growth factor receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  2
1
IC50 = 4.9 nM
   TI
   LI
   LO
   TS
2
IC50 = 8.3 nM
   TI
   LI
   LO
   TS