General Information of the Compound
Compound ID
CP0958926
Compound Name
(R)-5-(3-aminopiperidin-1-yl)-N-(1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
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Formula
C14H18N8
Molecular Weight
298.354
Canonical SMILES
N[C@@H]1CCCN(c2cc(Nc3cc[nH]n3)n3nccc3n2)C1
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InChI
InChI=1S/C14H18N8/c15-10-2-1-7-21(9-10)13-8-14(18-11-3-5-16-20-11)22-12(19-13)4-6-17-22/h3-6,8,10H,1-2,7,9,15H2,(H2,16,18,20)/t10-/m1/s1
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InChIKey
AGXRHXCOACBRFK-SNVBAGLBSA-N
Physicochemical Property
logP
1.1235
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
100.16
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
22

"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
CHEMBL4779718
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 = 31800 nM
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