General Information of the Compound
Compound ID
CP0181646
Compound Name
5-(2-(1,4'-bipiperidin-1'-yl)thiazolo[4,5-b]pyridin-6-yl)nicotinonitrile
    Show/Hide
Structure
Formula
C22H24N6S
Molecular Weight
404.543
Canonical SMILES
N#Cc1cncc(c1)-c1cnc2nc(sc2c1)N1CCC(CC1)N1CCCCC1
    Show/Hide
InChI
InChI=1S/C22H24N6S/c23-12-16-10-17(14-24-13-16)18-11-20-21(25-15-18)26-22(29-20)28-8-4-19(5-9-28)27-6-2-1-3-7-27/h10-11,13-15,19H,1-9H2
    Show/Hide
InChIKey
NVAWRPKZEOSLKX-UHFFFAOYSA-N
Physicochemical Property
logP
4.07968
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
68.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 45482751
SID: 96106655
ChEMBL ID
CHEMBL578862
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 = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 16 nM