General Information of the Compound
Compound ID
CP0363132
Compound Name
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-8-carboxamide
    Show/Hide
Structure
Formula
C17H16N4O2
Molecular Weight
308.341
Canonical SMILES
O=C(CNC(=O)c1cccc2ccncc12)N1CCC[C@H]1C#N
    Show/Hide
InChI
InChI=1S/C17H16N4O2/c18-9-13-4-2-8-21(13)16(22)11-20-17(23)14-5-1-3-12-6-7-19-10-15(12)14/h1,3,5-7,10,13H,2,4,8,11H2,(H,20,23)/t13-/m0/s1
    Show/Hide
InChIKey
HADDFSYWKHROFL-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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71655627
ChEMBL ID
CHEMBL2385279
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 = 158 nM
   TI
   LI
   LO
   TS