General Information of the Compound
Compound ID
CP0410202
Compound Name
5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-quinolin-2-one
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Structure
Formula
C21H25N5OS
Molecular Weight
395.532
Canonical SMILES
O=c1ccc2c(cccc2[nH]1)-c1nnc(s1)N1CCC(CC1)N1CCCCC1
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InChI
InChI=1S/C21H25N5OS/c27-19-8-7-16-17(5-4-6-18(16)22-19)20-23-24-21(28-20)26-13-9-15(10-14-26)25-11-2-1-3-12-25/h4-8,15H,1-3,9-14H2,(H,22,27)
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InChIKey
MAXOGUXZCWXAII-UHFFFAOYSA-N
Physicochemical Property
logP
3.5013
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
65.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 58430577
ChEMBL ID
CHEMBL2031615
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 = 20 nM
   TI
   LI
   LO
   TS