General Information of the Compound
Compound ID
CP0399618
Compound Name
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl]-2-methoxybenzamide
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Structure
Formula
C20H22ClN3O3
Molecular Weight
387.867
Canonical SMILES
COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
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InChI
InChI=1S/C20H22ClN3O3/c1-27-18-8-4-3-7-15(18)19(25)23-20(26)22-14-9-10-17(16(21)13-14)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,22,23,25,26)
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InChIKey
JGEZETHUNNNQAW-UHFFFAOYSA-N
Physicochemical Property
logP
4.3008
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 70689616
ChEMBL ID
CHEMBL2017804
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 230 nM
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