General Information of the Compound
Compound ID
CP0486599
Compound Name
4-[4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxybutyl]thiomorpholine
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Structure
Formula
C17H21Cl2N3OS
Molecular Weight
386.348
Canonical SMILES
Clc1ccc(cc1Cl)-n1ccc(OCCCCN2CCSCC2)n1
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InChI
InChI=1S/C17H21Cl2N3OS/c18-15-4-3-14(13-16(15)19)22-7-5-17(20-22)23-10-2-1-6-21-8-11-24-12-9-21/h3-5,7,13H,1-2,6,8-12H2
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InChIKey
PEFMCPQSHLLKBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.3869
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
30.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 11531125
SID: 16633174
ChEMBL ID
CHEMBL2170076
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 = 10.2 nM
   TI
   LI
   LO
   TS