General Information of the Compound
Compound ID
CP0320944
Compound Name
7-((1-isopropylpiperidin-4-yl)methoxy)-4-(4-methoxyphenyl)-1,2,3,4-tetrahydro-2,6-naphthyridine
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Structure
Formula
C24H33N3O2
Molecular Weight
395.547
Canonical SMILES
COc1ccc(cc1)C1CNCc2cc(OCC3CCN(CC3)C(C)C)ncc12
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InChI
InChI=1S/C24H33N3O2/c1-17(2)27-10-8-18(9-11-27)16-29-24-12-20-13-25-14-22(23(20)15-26-24)19-4-6-21(28-3)7-5-19/h4-7,12,15,17-18,22,25H,8-11,13-14,16H2,1-3H3
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InChIKey
CKIBSEDGQQBNJP-UHFFFAOYSA-N
Physicochemical Property
logP
3.8245
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
46.62
Hydrogen Bond Donor Count
1
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: 15981911
SID: 24260918
ChEMBL ID
CHEMBL247670
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 = 3.548 nM
   TI
   LI
   LO
   TS
2
Ki = 4 nM
   TI
   LI
   LO
   TS