General Information of the Compound
Compound ID
CP0511517
Compound Name
2-(3-aminopiperidin-1-yl)-5-(1,3-benzoxazol-2-ylmethyl)-3-but-2-ynylimidazo[4,5-d]pyridazin-4-one
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Structure
Formula
C22H23N7O2
Molecular Weight
417.473
Canonical SMILES
CC#CCn1c(nc2cnn(Cc3nc4ccccc4o3)c(=O)c12)N1CCCC(N)C1
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InChI
InChI=1S/C22H23N7O2/c1-2-3-11-28-20-17(26-22(28)27-10-6-7-15(23)13-27)12-24-29(21(20)30)14-19-25-16-8-4-5-9-18(16)31-19/h4-5,8-9,12,15H,6-7,10-11,13-14,23H2,1H3
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InChIKey
LEVQHEFNAMEETG-UHFFFAOYSA-N
Physicochemical Property
logP
1.7333
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
108
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
31

"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: 44449038
ChEMBL ID
CHEMBL256969
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 = 4 nM
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