General Information of the Compound
Compound ID
CP0396778
Compound Name
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
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Structure
Formula
C26H30N8O2S
Molecular Weight
518.647
Canonical SMILES
CN1CCN(CC1)c1cc(Nc2cc(n[nH]2)-c2cccc(NS(=O)(=O)c3cccc(C)c3)c2)nc(C)n1
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InChI
InChI=1S/C26H30N8O2S/c1-18-6-4-9-22(14-18)37(35,36)32-21-8-5-7-20(15-21)23-16-25(31-30-23)29-24-17-26(28-19(2)27-24)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13H2,1-3H3,(H2,27,28,29,30,31)
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InChIKey
ZEFQETLZQIQBNG-UHFFFAOYSA-N
Physicochemical Property
logP
3.77974
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
119.14
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 56676977
ChEMBL ID
CHEMBL1807484
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: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 120 nM
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