General Information of the Compound
Compound ID
CP0457929
Compound Name
2-(4-chlorophenyl)-5-ethyl-4-(3-pyrrolidin-1-ylpropoxy)-1,3-thiazole
    Show/Hide
Structure
Formula
C18H23ClN2OS
Molecular Weight
350.915
Canonical SMILES
CCc1sc(nc1OCCCN1CCCC1)-c1ccc(Cl)cc1
    Show/Hide
InChI
InChI=1S/C18H23ClN2OS/c1-2-16-17(22-13-5-12-21-10-3-4-11-21)20-18(23-16)14-6-8-15(19)9-7-14/h6-9H,2-5,10-13H2,1H3
    Show/Hide
InChIKey
DOTCTZFHZDIINY-UHFFFAOYSA-N
Physicochemical Property
logP
4.8906
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
25.36
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145984339
ChEMBL ID
CHEMBL4249555
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 170 nM
   TI
   LI
   LO
   TS