General Information of the Compound
Compound ID
CP0443976
Compound Name
5-[(3R)-3-aminopiperidin-1-yl]-N-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
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Formula
C19H24N6
Molecular Weight
336.443
Canonical SMILES
Cc1ccc(Nc2cc(nc3ccnn23)N2CCC[C@@H](N)C2)c(C)c1
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InChI
InChI=1S/C19H24N6/c1-13-5-6-16(14(2)10-13)22-19-11-18(23-17-7-8-21-25(17)19)24-9-3-4-15(20)12-24/h5-8,10-11,15,22H,3-4,9,12,20H2,1-2H3/t15-/m1/s1
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InChIKey
PPDZWZHBFPWDTL-OAHLLOKOSA-N
Physicochemical Property
logP
3.01724
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
71.48
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
25

"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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ChEMBL ID
CHEMBL4787437
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: PT00907, Dipeptidyl peptidase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000034 Caco-2 Homo sapiens (Human)  1
1
IC50 = 9100 nM
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