General Information of the Compound
Compound ID
CP0486411
Compound Name
(+/-)-3-(3-aminophenyl)-1'-(4-bromobenzyl)-3,4'-bipiperidine-2,6-dione
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Structure
Formula
C23H26BrN3O2
Molecular Weight
456.384
Canonical SMILES
Nc1cccc(c1)C1(CCC(=O)NC1=O)C1CCN(Cc2ccc(Br)cc2)CC1
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InChI
InChI=1S/C23H26BrN3O2/c24-19-6-4-16(5-7-19)15-27-12-9-17(10-13-27)23(11-8-21(28)26-22(23)29)18-2-1-3-20(25)14-18/h1-7,14,17H,8-13,15,25H2,(H,26,28,29)
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InChIKey
TWEFZNCEITTXAD-UHFFFAOYSA-N
Physicochemical Property
logP
3.6179
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
75.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 44580798
ChEMBL ID
CHEMBL526097
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 320 nM
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