General Information of the Compound
Compound ID
CP0445938
Compound Name
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one
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Structure
Formula
C26H28N6O
Molecular Weight
440.551
Canonical SMILES
CC#CCn1c(nc2ccn(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCCC(N)C1
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InChI
InChI=1S/C26H28N6O/c1-3-4-13-32-24-22(29-26(32)31-12-7-9-20(27)16-31)11-14-30(25(24)33)17-23-21-10-6-5-8-19(21)15-18(2)28-23/h5-6,8,10-11,14-15,20H,7,9,12-13,16-17,27H2,1-2H3
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InChIKey
AUCOHJQQGOKUDK-UHFFFAOYSA-N
Physicochemical Property
logP
3.05372
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
81.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 21054485
ChEMBL ID
CHEMBL255492
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 = 21 nM
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