General Information of the Compound
Compound ID
CP0510083
Compound Name
ethyl 7-[3-[(3-methoxybenzoyl)amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
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Structure
Formula
C23H20N4O4
Molecular Weight
416.437
Canonical SMILES
CCOC(=O)c1cnn2c(ccnc12)-c1cccc(NC(=O)c2cccc(OC)c2)c1
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InChI
InChI=1S/C23H20N4O4/c1-3-31-23(29)19-14-25-27-20(10-11-24-21(19)27)15-6-4-8-17(12-15)26-22(28)16-7-5-9-18(13-16)30-2/h4-14H,3H2,1-2H3,(H,26,28)
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InChIKey
LVNMQZPNEQWUKM-UHFFFAOYSA-N
Physicochemical Property
logP
3.8339
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
94.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 24969394
SID: 56267549
ChEMBL ID
CHEMBL549411
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
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