General Information of the Compound
Compound ID
CP0459032
Compound Name
1-[3-fluoro-2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
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Structure
Formula
C15H16FN3O2
Molecular Weight
289.31
Canonical SMILES
CC(=O)N1CCCn2nc(COc3ccccc3)c(F)c12
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InChI
InChI=1S/C15H16FN3O2/c1-11(20)18-8-5-9-19-15(18)14(16)13(17-19)10-21-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
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InChIKey
BMDPGHXZAPGTPR-UHFFFAOYSA-N
Physicochemical Property
logP
2.3578
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
47.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 122195901
ChEMBL ID
CHEMBL3634192
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3236 nM
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