General Information of the Compound
Compound ID
CP0484451
Compound Name
[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
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Structure
Formula
C24H26Cl2N6O2
Molecular Weight
501.418
Canonical SMILES
Clc1ccc(OC2CCN(CC2)C2CCN(CC2)C(=O)c2ccc(cc2)-c2nnn[nH]2)cc1Cl
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InChI
InChI=1S/C24H26Cl2N6O2/c25-21-6-5-20(15-22(21)26)34-19-9-13-31(14-10-19)18-7-11-32(12-8-18)24(33)17-3-1-16(2-4-17)23-27-29-30-28-23/h1-6,15,18-19H,7-14H2,(H,27,28,29,30)
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InChIKey
NQTXEWZDVUMZDO-UHFFFAOYSA-N
Physicochemical Property
logP
4.3215
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
87.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 71462390
ChEMBL ID
CHEMBL2171026
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: PT01215, C-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 199.53 nM
   TI
   LI
   LO
   TS
Protein ID: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 31.62 nM
   TI
   LI
   LO
   TS