General Information of the Compound
Compound ID
CP0423809
Compound Name
2-(3-chlorophenoxy)-N-(1-((1-(4-cyanophenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
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Structure
Formula
C25H25ClN4O2
Molecular Weight
448.954
Canonical SMILES
Clc1cccc(OCC(=O)NC2CCN(Cc3ccn(c3)-c3ccc(cc3)C#N)CC2)c1
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InChI
InChI=1S/C25H25ClN4O2/c26-21-2-1-3-24(14-21)32-18-25(31)28-22-9-11-29(12-10-22)16-20-8-13-30(17-20)23-6-4-19(15-27)5-7-23/h1-8,13-14,17,22H,9-12,16,18H2,(H,28,31)
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InChIKey
ZOJCSYXNGZKDMH-UHFFFAOYSA-N
Physicochemical Property
logP
4.16198
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
70.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 11510669
SID: 16612579
ChEMBL ID
CHEMBL512180
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)  2
1
IC50 = 52 nM
   TI
   LI
   LO
   TS
2
IC50 = 145 nM
   TI
   LI
   LO
   TS