General Information of the Compound
Compound ID
CP0474414
Compound Name
methyl 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzoate
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Structure
Formula
C21H24N2O4
Molecular Weight
368.433
Canonical SMILES
COC(=O)c1ccccc1N1CCN(CC1)C(=O)COCc1ccccc1
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InChI
InChI=1S/C21H24N2O4/c1-26-21(25)18-9-5-6-10-19(18)22-11-13-23(14-12-22)20(24)16-27-15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
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InChIKey
AXXDRLJMHXYFJW-UHFFFAOYSA-N
Physicochemical Property
logP
2.3386
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
59.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 53326442
ChEMBL ID
CHEMBL1688373
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: PT01247, 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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