General Information of the Compound
Compound ID
CP0445153
Compound Name
4-[(2,4-dichlorophenoxy)methyl]-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
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Structure
Formula
C24H29Cl2N3O2
Molecular Weight
462.421
Canonical SMILES
CN1CCC(CC1)N1CCC(C1)NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1
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InChI
InChI=1S/C24H29Cl2N3O2/c1-28-11-9-21(10-12-28)29-13-8-20(15-29)27-24(30)18-4-2-17(3-5-18)16-31-23-7-6-19(25)14-22(23)26/h2-7,14,20-21H,8-13,15-16H2,1H3,(H,27,30)
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InChIKey
XNDVKZIHBSAUMX-UHFFFAOYSA-N
Physicochemical Property
logP
4.4707
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 118711002
ChEMBL ID
CHEMBL3325496
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: PT01521, Sodium- and chloride-dependent glycine transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 431 nM
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