General Information of the Compound
Compound ID
CP0435850
Compound Name
1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]piperidine
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Structure
Formula
C17H21Cl2N3O
Molecular Weight
354.281
Canonical SMILES
Cc1cc(OCCN2CCCCC2)nn1-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C17H21Cl2N3O/c1-13-11-17(23-10-9-21-7-3-2-4-8-21)20-22(13)14-5-6-15(18)16(19)12-14/h5-6,11-12H,2-4,7-10H2,1H3
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InChIKey
XKGSRQAKFXSURB-UHFFFAOYSA-N
Physicochemical Property
logP
4.35222
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 11508643
SID: 16610577
ChEMBL ID
CHEMBL2170227
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.5 nM
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