General Information of the Compound
Compound ID
CP0444566
Compound Name
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
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Structure
Formula
C20H20N2O3
Molecular Weight
336.391
Canonical SMILES
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1ccc2OCCc2c1
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InChI
InChI=1S/C20H20N2O3/c1-12-2-6-16(21-19(23)13-3-4-13)11-17(12)22-20(24)15-5-7-18-14(10-15)8-9-25-18/h2,5-7,10-11,13H,3-4,8-9H2,1H3,(H,21,23)(H,22,24)
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InChIKey
KTHPFKWIUMENDI-UHFFFAOYSA-N
Physicochemical Property
logP
3.53072
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
67.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 45892797
ChEMBL ID
CHEMBL4450593
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: PT00861, Mitogen-activated protein kinase 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1230 nM
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