General Information of the Compound
Compound ID
CP0513760
Compound Name
4-(4-tert-butylphenyl)-1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]piperidin-4-ol
    Show/Hide
Structure
Formula
C26H35ClN2O3S
Molecular Weight
491.097
Canonical SMILES
CC(C)(C)c1ccc(cc1)C1(O)CCN(CC1)C1CCN(CC1)S(=O)(=O)c1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C26H35ClN2O3S/c1-25(2,3)20-8-10-21(11-9-20)26(30)14-18-28(19-15-26)22-12-16-29(17-13-22)33(31,32)24-7-5-4-6-23(24)27/h4-11,22,30H,12-19H2,1-3H3
    Show/Hide
InChIKey
RQTRKHHFNBAKTR-UHFFFAOYSA-N
Physicochemical Property
logP
4.7742
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
60.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 44453401
ChEMBL ID
CHEMBL404195
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: PT01070, C-C chemokine receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS