General Information of the Compound
Compound ID
CP0358495
Compound Name
5-methyl-N-(1-(pyridin-3-ylmethyl)-1H-indazol-5-yl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
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Structure
Formula
C20H17N7
Molecular Weight
355.405
Canonical SMILES
Cc1ccn2ncnc(Nc3ccc4n(Cc5cccnc5)ncc4c3)c12
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InChI
InChI=1S/C20H17N7/c1-14-6-8-26-19(14)20(22-13-24-26)25-17-4-5-18-16(9-17)11-23-27(18)12-15-3-2-7-21-10-15/h2-11,13H,12H2,1H3,(H,22,24,25)
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InChIKey
OSNPLDLPFDTALJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.57432
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
72.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 44440817
ChEMBL ID
CHEMBL394463
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: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 250 nM
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