General Information of the Compound
Compound ID
CP0548378
Compound Name
6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-1H-indole-2-carboxamide
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Structure
Formula
C20H20N6O2
Molecular Weight
376.42
Canonical SMILES
COc1ccc2cc([nH]c2c1)C(=O)Nc1cccc(n1)-c1nncn1C(C)C
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InChI
InChI=1S/C20H20N6O2/c1-12(2)26-11-21-25-19(26)15-5-4-6-18(23-15)24-20(27)17-9-13-7-8-14(28-3)10-16(13)22-17/h4-12,22H,1-3H3,(H,23,24,27)
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InChIKey
FITQULPYJHXHCX-UHFFFAOYSA-N
Physicochemical Property
logP
3.6632
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
97.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 155670993
ChEMBL ID
CHEMBL4870487
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: PT01533, Mitogen-activated protein kinase kinase kinase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 54.3 nM
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