General Information of the Compound
Compound ID
CP0381837
Compound Name
4-bromo-N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]benzamide
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Structure
Formula
C22H29BrN2O3
Molecular Weight
449.389
Canonical SMILES
COc1cc(NC(=O)c2ccc(Br)cc2)ccc1OCCN(C(C)C)C(C)C
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InChI
InChI=1S/C22H29BrN2O3/c1-15(2)25(16(3)4)12-13-28-20-11-10-19(14-21(20)27-5)24-22(26)17-6-8-18(23)9-7-17/h6-11,14-16H,12-13H2,1-5H3,(H,24,26)
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InChIKey
YUDHDBOCFJMMLE-UHFFFAOYSA-N
Physicochemical Property
logP
5.2076
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
50.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 44416451
ChEMBL ID
CHEMBL213363
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 < 6309.57 nM
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