General Information of the Compound
Compound ID
CP0320949
Compound Name
4-(3-methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
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Structure
Formula
C24H33N3O2
Molecular Weight
395.547
Canonical SMILES
COc1cccc(c1)C1CN(C)Cc2cc(OCCCN3CCCCC3)ncc12
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InChI
InChI=1S/C24H33N3O2/c1-26-17-20-15-24(29-13-7-12-27-10-4-3-5-11-27)25-16-22(20)23(18-26)19-8-6-9-21(14-19)28-2/h6,8-9,14-16,23H,3-5,7,10-13,17-18H2,1-2H3
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InChIKey
FINNTOGAVZWNGL-UHFFFAOYSA-N
Physicochemical Property
logP
3.9223
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
37.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 15983578
SID: 24262596
ChEMBL ID
CHEMBL241705
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
CL000074 SK-N-MC Homo sapiens (Human)  2
1
Kd = 25.7 nM
   TI
   LI
   LO
   TS
2
Ki = 8 nM
   TI
   LI
   LO
   TS