General Information of the Compound
Compound ID
CP0501706
Compound Name
1-(2-(4-chlorobenzyloxy)-5-bromobenzyl)-4-(4-bromophenyl)piperidin-4-ol
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Structure
Formula
C25H24Br2ClNO2
Molecular Weight
565.733
Canonical SMILES
OC1(CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
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InChI
InChI=1S/C25H24Br2ClNO2/c26-21-5-3-20(4-6-21)25(30)11-13-29(14-12-25)16-19-15-22(27)7-10-24(19)31-17-18-1-8-23(28)9-2-18/h1-10,15,30H,11-14,16-17H2
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InChIKey
SLOFYNKFMWLYJA-UHFFFAOYSA-N
Physicochemical Property
logP
6.9276
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
32.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 11249997
SID: 16334687
ChEMBL ID
CHEMBL234894
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4800 nM
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