General Information of the Compound
Compound ID
CP0198025
Compound Name
7-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
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Structure
Formula
C29H36N6O3
Molecular Weight
516.646
Canonical SMILES
CCOCCCNC(=O)c1cc2cccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c2[nH]1
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InChI
InChI=1S/C29H36N6O3/c1-6-38-16-8-15-30-27(36)23-17-20-9-7-10-22(26(20)31-23)32-28(37)33-25-18-24(29(3,4)5)34-35(25)21-13-11-19(2)12-14-21/h7,9-14,17-18,31H,6,8,15-16H2,1-5H3,(H,30,36)(H2,32,33,37)
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InChIKey
JGLDTVOUIXAPKU-UHFFFAOYSA-N
Physicochemical Property
logP
5.75992
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
113.07
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 71452514
SID: 163525629
ChEMBL ID
CHEMBL2207430
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: PT06725, Protein-tyrosine kinase 2-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 283 nM
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