General Information of the Compound
Compound ID
CP0670159
Compound Name
2-(4-methoxyphenyl)-N-(4-(piperidin-1-yl)phenyl)pyrido[3,4-b]pyrazin-8-amine
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Structure
Formula
C25H25N5O
Molecular Weight
411.509
Canonical SMILES
COc1ccc(-c2cnc3cncc(Nc4ccc(N5CCCCC5)cc4)c3n2)cc1
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InChI
InChI=1S/C25H25N5O/c1-31-21-11-5-18(6-12-21)22-17-27-23-15-26-16-24(25(23)29-22)28-19-7-9-20(10-8-19)30-13-3-2-4-14-30/h5-12,15-17,28H,2-4,13-14H2,1H3
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InChIKey
RTYGBULZXQMRLX-UHFFFAOYSA-N
Physicochemical Property
logP
5.4343
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
63.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 57332844
SID: 136335217
ChEMBL ID
CHEMBL3780971
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: PT00934, High affinity nerve growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3720 nM
   TI
   LI
   LO
   TS
Protein ID: PT01066, Tyrosine-protein kinase Yes
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5340 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2050 nM
   TI
   LI
   LO
   TS