General Information of the Compound
Compound ID
CP0481370
Compound Name
1-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxypropyl]-4-methylpiperazine
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Structure
Formula
C17H22Cl2N4O
Molecular Weight
369.296
Canonical SMILES
CN1CCN(CCCOc2ccn(n2)-c2ccc(Cl)c(Cl)c2)CC1
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InChI
InChI=1S/C17H22Cl2N4O/c1-21-8-10-22(11-9-21)6-2-12-24-17-5-7-23(20-17)14-3-4-15(18)16(19)13-14/h3-5,7,13H,2,6,8-12H2,1H3
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InChIKey
MJMOQWXPFHTRIE-UHFFFAOYSA-N
Physicochemical Property
logP
3.1954
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
33.53
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: 71453464
SID: 163488848
ChEMBL ID
CHEMBL2170220
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 = 16.5 nM
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   LI
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