General Information of the Compound
Compound ID
CP0380191
Compound Name
N-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
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Structure
Formula
C19H18N6O2
Molecular Weight
362.393
Canonical SMILES
COc1ccc(Nc2ncc3ccnc(-c4cnn(C)c4)c3n2)c(OC)c1
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InChI
InChI=1S/C19H18N6O2/c1-25-11-13(10-22-25)17-18-12(6-7-20-17)9-21-19(24-18)23-15-5-4-14(26-2)8-16(15)27-3/h4-11H,1-3H3,(H,21,23,24)
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InChIKey
YOEFXWPAQVJLHB-UHFFFAOYSA-N
Physicochemical Property
logP
3.1861
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
86.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 119025603
ChEMBL ID
CHEMBL3810175
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 = 46 nM
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 4840 nM
   TI
   LI
   LO
   TS