General Information of the Compound
Compound ID
CP0468334
Compound Name
4-aminopyrazolylpyrimidine analogue, 10d
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Structure
Formula
C18H19BrN6O
Molecular Weight
415.295
Canonical SMILES
COc1ccccc1CNc1ncc(Br)c(Nc2cc(n[nH]2)C2CC2)n1
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InChI
InChI=1S/C18H19BrN6O/c1-26-15-5-3-2-4-12(15)9-20-18-21-10-13(19)17(23-18)22-16-8-14(24-25-16)11-6-7-11/h2-5,8,10-11H,6-7,9H2,1H3,(H3,20,21,22,23,24,25)
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InChIKey
OOBAQMLMJUYICG-UHFFFAOYSA-N
Physicochemical Property
logP
4.2039
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
87.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 11560696
SID: 16662945
ChEMBL ID
CHEMBL505965
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 120 nM
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