General Information of the Compound
Compound ID
CP0144392
Compound Name
4-(4-methoxyphenyl)-2-methyl-7-(3-morpholinopropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
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Structure
Formula
C23H31N3O3
Molecular Weight
397.519
Canonical SMILES
COc1ccc(cc1)C1CN(C)Cc2cc(OCCCN3CCOCC3)ncc12
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InChI
InChI=1S/C23H31N3O3/c1-25-16-19-14-23(29-11-3-8-26-9-12-28-13-10-26)24-15-21(19)22(17-25)18-4-6-20(27-2)7-5-18/h4-7,14-15,22H,3,8-13,16-17H2,1-2H3
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InChIKey
XTZKOGDXCXHQKA-UHFFFAOYSA-N
Physicochemical Property
logP
2.7686
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
47.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 15983576
SID: 24262594
ChEMBL ID
CHEMBL247472
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 = 11.75 nM
   TI
   LI
   LO
   TS
2
Ki = 90 nM
   TI
   LI
   LO
   TS