General Information of the Compound
Compound ID
CP0502980
Compound Name
(+/-)-1-(2-biphenyl-2-ylethyl)-4-[2-(4-fluorophenyl)-2-(4-isopropylpiperazin-1-yl)ethyl]piperazine
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Structure
Formula
C33H43FN4
Molecular Weight
514.733
Canonical SMILES
CC(C)N1CCN(CC1)C(CN1CCN(CCc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
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InChI
InChI=1S/C33H43FN4/c1-27(2)37-22-24-38(25-23-37)33(30-12-14-31(34)15-13-30)26-36-20-18-35(19-21-36)17-16-29-10-6-7-11-32(29)28-8-4-3-5-9-28/h3-15,27,33H,16-26H2,1-2H3
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InChIKey
CZGZZLUJVRZYFA-UHFFFAOYSA-N
Physicochemical Property
logP
5.4201
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
12.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
38

"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: 44423450
ChEMBL ID
CHEMBL226023
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 186 nM
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