General Information of the Compound
Compound ID
CP0240171
Compound Name
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
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Structure
Formula
C17H16N4O2
Molecular Weight
308.341
Canonical SMILES
O=C(CNC(=O)c1cncc2ccccc12)N1CCC[C@H]1C#N
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InChI
InChI=1S/C17H16N4O2/c18-8-13-5-3-7-21(13)16(22)11-20-17(23)15-10-19-9-12-4-1-2-6-14(12)15/h1-2,4,6,9-10,13H,3,5,7,11H2,(H,20,23)/t13-/m0/s1
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InChIKey
YNGPRBCXHBASGU-ZDUSSCGKSA-N
Physicochemical Property
logP
1.47918
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
86.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 71655624
ChEMBL ID
CHEMBL2385276
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: PT03315, Prolyl endopeptidase FAP
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4800 nM
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