General Information of the Compound
Compound ID
CP0909739
Compound Name
6-(3-aminophenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
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Formula
C24H25N5O
Molecular Weight
399.498
Canonical SMILES
Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cccc(N)c1
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InChI
InChI=1S/C24H25N5O/c1-16-20(18-11-8-12-19(25)15-18)24(30)29-23(26-16)22(28-13-6-3-7-14-28)21(27-29)17-9-4-2-5-10-17/h2,4-5,8-12,15,26H,3,6-7,13-14,25H2,1H3
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InChIKey
XZOBRFIDJWMLCC-UHFFFAOYSA-N
Physicochemical Property
logP
4.23752
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
79.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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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ChEMBL ID
CHEMBL4527921
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: PT03001, S-adenosylmethionine synthase isoform type-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 100 nM
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