General Information of the Compound
Compound ID
CP0474089
Compound Name
2-(3-chlorophenoxy)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]acetamide
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Structure
Formula
C22H24ClN3O2
Molecular Weight
397.906
Canonical SMILES
Clc1cccc(OCC(=O)NC2CCN(Cc3ccc4[nH]ccc4c3)CC2)c1
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InChI
InChI=1S/C22H24ClN3O2/c23-18-2-1-3-20(13-18)28-15-22(27)25-19-7-10-26(11-8-19)14-16-4-5-21-17(12-16)6-9-24-21/h1-6,9,12-13,19,24H,7-8,10-11,14-15H2,(H,25,27)
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InChIKey
UWLYGOUWVQJEGP-UHFFFAOYSA-N
Physicochemical Property
logP
3.9809
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
57.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 44562416
ChEMBL ID
CHEMBL462352
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: PT01027, Melanin-concentrating hormone receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2340 nM
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