General Information of the Compound
Compound ID
CP0344016
Compound Name
4-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopropyl-N-methyl-5,6-dihydropyridine-1(2H)-carboxamide
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Synonyms
4-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopropyl-N-methyl-5,6-dihydropyridine-1(2H)-carboxamide
4-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3,6-dihydro-N-methyl-N-(1-methylethyl)-1(2H)-pyridinecarboxamide
4-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
873551-53-2
AKOS025142035
BCP18262
BDBM50273942
CHEMBL502882
F-190
FTIDC
GTPL6363
MolPort-035-941-181
NCGC00387221-01
SCHEMBL658737
ZINC40979996
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Structure
Formula
C18H23FN6O
Molecular Weight
358.421
Canonical SMILES
CC(C)N(C)C(=O)N1CCC(=CC1)c1nnn(c1C)-c1cccnc1F
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InChI
InChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3
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InChIKey
CJTLKLBSIFQKNT-UHFFFAOYSA-N
Physicochemical Property
logP
2.65912
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
67.15
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).

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PubChem ID
CID: 11245287
SID: 99431609
ChEMBL ID
CHEMBL502882
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: PT05866, Metabotropic glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01994, Metabotropic glutamate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 5.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 5.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 6200 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( FTIDC )
Drug Name FTIDC
Target(s)
Metabotropic glutamate receptor 1 (mGluR1)
Modulator (allosteric modulator)