General Information of the Compound
Compound ID
CP0494285
Compound Name
2-cyclopropyl-5-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)isoindolin-1-one
    Show/Hide
Synonyms
2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H-isoindol-1-
2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
2-cyclopropyl-5-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-3H-isoindol-1-one864864-17-5
AKOS028114902
BCP18264
BDBM50301824
C-365
CFMTI
CHEMBL578995
CS-5757
GTPL6341
HY-100402
KS-00001CMY
L023899
MolPort-044-567-623
SCHEMBL1499981
XZBFQWRAIYRPPZ-UHFFFAOYSA-N
ZINC13983188
    Show/Hide
Structure
Formula
C19H16FN5O
Molecular Weight
349.369
Canonical SMILES
Cc1c(nnn1-c1cccnc1F)-c1ccc2C(=O)N(Cc2c1)C1CC1
    Show/Hide
InChI
InChI=1S/C19H16FN5O/c1-11-17(22-23-25(11)16-3-2-8-21-18(16)20)12-4-7-15-13(9-12)10-24(19(15)26)14-5-6-14/h2-4,7-9,14H,5-6,10H2,1H3
    Show/Hide
InChIKey
XZBFQWRAIYRPPZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.89502
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
63.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 11175501
SID: 16255686
ChEMBL ID
CHEMBL578995
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: PT01994, Metabotropic glutamate receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00854, Metabotropic glutamate receptor 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CFMTI )
Drug Name CFMTI
Target(s)
Metabotropic glutamate receptor 1 (mGluR1)
 Target Info 
Modulator (allosteric modulator)