General Information of the Compound
Compound ID
CP0356495
Compound Name
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
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Structure
Formula
C17H19N5O2
Molecular Weight
325.372
Canonical SMILES
CN(C)CCNc1ccn2ncc(-c3ccc4OCOc4c3)c2n1
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InChI
InChI=1S/C17H19N5O2/c1-21(2)8-6-18-16-5-7-22-17(20-16)13(10-19-22)12-3-4-14-15(9-12)24-11-23-14/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,18,20)
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InChIKey
CYSKJFIYSGHELU-UHFFFAOYSA-N
Physicochemical Property
logP
2.0985
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
63.92
Hydrogen Bond Donor Count
1
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: 24994207
SID: 56336203
ChEMBL ID
CHEMBL4536873
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: PT00951, Proto-oncogene tyrosine-protein kinase receptor Ret
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 740 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 91 nM