General Information of the Compound
Compound ID
CP0381038
Compound Name
[7-(oxan-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
    Show/Hide
Structure
Formula
C20H36N4O2
Molecular Weight
364.534
Canonical SMILES
CC(C)N1CCN(CC1)C(=O)N1CC2(C1)CCN(CC2)C1CCOCC1
    Show/Hide
InChI
InChI=1S/C20H36N4O2/c1-17(2)21-9-11-23(12-10-21)19(25)24-15-20(16-24)5-7-22(8-6-20)18-3-13-26-14-4-18/h17-18H,3-16H2,1-2H3
    Show/Hide
InChIKey
PWANSLUNZXJZPC-UHFFFAOYSA-N
Physicochemical Property
logP
1.7092
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
39.26
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 76318297
ChEMBL ID
CHEMBL3127680
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 900 nM
   TI
   LI
   LO
   TS
2
Ki = 97 nM
   TI
   LI
   LO
   TS