General Information of the Compound
Compound ID
CP0497182
Compound Name
4-aminopyrazolylpyrimidine analogue, 5
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Structure
Formula
C15H16BrN7O
Molecular Weight
390.245
Canonical SMILES
Cc1cc(CNc2ncc(Br)c(Nc3cc(n[nH]3)C3CC3)n2)on1
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InChI
InChI=1S/C15H16BrN7O/c1-8-4-10(24-23-8)6-17-15-18-7-11(16)14(20-15)19-13-5-12(21-22-13)9-2-3-9/h4-5,7,9H,2-3,6H2,1H3,(H3,17,18,19,20,21,22)
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InChIKey
MJQVDJSEAMOVCO-UHFFFAOYSA-N
Physicochemical Property
logP
3.49172
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
104.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 24971342
SID: 163522424
ChEMBL ID
CHEMBL497854
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: PT01390, BDNF/NT-3 growth factors receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1100 nM
   TI
   LI
   LO
   TS
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 = 270 nM
   TI
   LI
   LO
   TS