General Information of the Compound
Compound ID
CP0511074
Compound Name
1-((1-(2-(4-chlorobenzyloxy)-5-bromobenzyl)-4-hydroxypiperidin-4-yl)methyl)-3-(2,6-difluorophenyl)urea
    Show/Hide
Structure
Formula
C27H27BrClF2N3O3
Molecular Weight
594.884
Canonical SMILES
OC1(CNC(=O)Nc2c(F)cccc2F)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
    Show/Hide
InChI
InChI=1S/C27H27BrClF2N3O3/c28-20-6-9-24(37-16-18-4-7-21(29)8-5-18)19(14-20)15-34-12-10-27(36,11-13-34)17-32-26(35)33-25-22(30)2-1-3-23(25)31/h1-9,14,36H,10-13,15-17H2,(H2,32,33,35)
    Show/Hide
InChIKey
SOCODJVQCMYULP-UHFFFAOYSA-N
Physicochemical Property
logP
6.1083
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
73.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44431971
ChEMBL ID
CHEMBL236421
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 = 320 nM
   TI
   LI
   LO
   TS