General Information of the Compound
Compound ID
CP0198308
Compound Name
3-[(E)-phenylmethoxyiminomethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
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Structure
Formula
C16H18N6O
Molecular Weight
310.361
Canonical SMILES
CC(C)n1nc(\C=N\OCc2ccccc2)c2c(N)ncnc12
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InChI
InChI=1S/C16H18N6O/c1-11(2)22-16-14(15(17)18-10-19-16)13(21-22)8-20-23-9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H2,17,18,19)/b20-8+
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InChIKey
NLQTYHUXTGSFJJ-DNTJNYDQSA-N
Physicochemical Property
logP
2.5401
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
91.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 127036442
ChEMBL ID
CHEMBL3754195
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 = 7410 nM
   TI
   LI
   LO
   TS
2
GI50 > 10000 nM
   TI
   LI
   LO
   TS
CL000425 TT Homo sapiens (Human)  1
1
GI50 = 9270 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8330 nM