General Information of the Compound
Compound ID
CP0027503
Compound Name
2-(1,5-dimethylpyrazol-4-yl)-N-(2-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-6-amine
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Structure
Formula
C19H19N5O
Molecular Weight
333.395
Canonical SMILES
COc1ccccc1Nc1cc2[nH]c(cc2cn1)-c1cnn(C)c1C
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InChI
InChI=1S/C19H19N5O/c1-12-14(11-21-24(12)2)17-8-13-10-20-19(9-16(13)22-17)23-15-6-4-5-7-18(15)25-3/h4-11,22H,1-3H3,(H,20,23)
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InChIKey
XTEITABXQWKBCO-UHFFFAOYSA-N
Physicochemical Property
logP
4.02402
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
67.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 76313985
ChEMBL ID
CHEMBL3109961
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: PT01348, Dual specificity protein kinase TTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1600 nM
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