General Information of the Compound
Compound ID
CP0156708
Compound Name
3-(5-ethyl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
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Structure
Formula
C13H16N6O
Molecular Weight
272.312
Canonical SMILES
CCc1cc(no1)-c1nn(C(C)C)c2ncnc(N)c12
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InChI
InChI=1S/C13H16N6O/c1-4-8-5-9(18-20-8)11-10-12(14)15-6-16-13(10)19(17-11)7(2)3/h5-7H,4H2,1-3H3,(H2,14,15,16)
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InChIKey
IXIOODGNPWABRK-UHFFFAOYSA-N
Physicochemical Property
logP
2.2068
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
95.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
20

"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: 126592367
ChEMBL ID
CHEMBL3753958
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)  2
1
GI50 = 1560 nM
   TI
   LI
   LO
   TS
2
GI50 = 5770 nM
   TI
   LI
   LO
   TS
CL000425 TT Homo sapiens (Human)  1
1
GI50 = 2610 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 41 nM
2 IC50 = 531 nM