General Information of the Compound
Compound ID
CP0392074
Compound Name
2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxy-N,N-diethylethanamine
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Structure
Formula
C16H21Cl2N3O
Molecular Weight
342.27
Canonical SMILES
CCN(CC)CCOc1cc(C)n(n1)-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C16H21Cl2N3O/c1-4-20(5-2)8-9-22-16-10-12(3)21(19-16)13-6-7-14(17)15(18)11-13/h6-7,10-11H,4-5,8-9H2,1-3H3
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InChIKey
IZCFYFTZCBGMLV-UHFFFAOYSA-N
Physicochemical Property
logP
4.20812
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 11602582
SID: 16705325
ChEMBL ID
CHEMBL2170234
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 = 9.9 nM
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