General Information of the Compound
Compound ID
CP0390405
Compound Name
1-[2-(anilinomethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
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Structure
Formula
C15H18N4O
Molecular Weight
270.336
Canonical SMILES
CC(=O)N1CCCn2nc(CNc3ccccc3)cc12
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InChI
InChI=1S/C15H18N4O/c1-12(20)18-8-5-9-19-15(18)10-14(17-19)11-16-13-6-3-2-4-7-13/h2-4,6-7,10,16H,5,8-9,11H2,1H3
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InChIKey
OAJKWERQVLCURO-UHFFFAOYSA-N
Physicochemical Property
logP
2.2518
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 122195720
ChEMBL ID
CHEMBL3633971
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 > 10000 nM
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