General Information of the Compound
Compound ID
CP0394136
Compound Name
4-benzyl-N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-N-methylbenzamide
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Structure
Formula
C30H38N2O3
Molecular Weight
474.645
Canonical SMILES
COc1cc(ccc1OCCN(C(C)C)C(C)C)N(C)C(=O)c1ccc(Cc2ccccc2)cc1
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InChI
InChI=1S/C30H38N2O3/c1-22(2)32(23(3)4)18-19-35-28-17-16-27(21-29(28)34-6)31(5)30(33)26-14-12-25(13-15-26)20-24-10-8-7-9-11-24/h7-17,21-23H,18-20H2,1-6H3
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InChIKey
DBNBDGORBGOFLP-UHFFFAOYSA-N
Physicochemical Property
logP
6.0602
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 10277136
SID: 15282154
ChEMBL ID
CHEMBL386600
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
Ki = 79.43 nM
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