General Information of the Compound
Compound ID
CP0082125
Compound Name
(S)-4'-fluoro-N-methyl-N-(6-((3-oxopiperazin-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)biphenyl-4-carboxamide
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Structure
Formula
C29H30FN3O2
Molecular Weight
471.576
Canonical SMILES
CN([C@H]1CCc2cc(CN3CCNC(=O)C3)ccc2C1)C(=O)c1ccc(cc1)-c1ccc(F)cc1
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InChI
InChI=1S/C29H30FN3O2/c1-32(29(35)23-6-4-21(5-7-23)22-8-11-26(30)12-9-22)27-13-10-24-16-20(2-3-25(24)17-27)18-33-15-14-31-28(34)19-33/h2-9,11-12,16,27H,10,13-15,17-19H2,1H3,(H,31,34)/t27-/m0/s1
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InChIKey
ISKBVCXTQANZNE-MHZLTWQESA-N
Physicochemical Property
logP
4.054
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 44417901
ChEMBL ID
CHEMBL214178
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 = 145 nM
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