General Information of the Compound
Compound ID
CP0540258
Compound Name
(6-(1-isopropylpyrrolidin-3-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
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Structure
Formula
C24H32N2O2
Molecular Weight
380.532
Canonical SMILES
CC(C)N1CCC(C1)Oc1ccc2cc(ccc2c1)C(=O)N1CCC(C)CC1
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InChI
InChI=1S/C24H32N2O2/c1-17(2)26-13-10-23(16-26)28-22-7-6-19-14-21(5-4-20(19)15-22)24(27)25-11-8-18(3)9-12-25/h4-7,14-15,17-18,23H,8-13,16H2,1-3H3
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InChIKey
CGXLVQWDHQILQN-UHFFFAOYSA-N
Physicochemical Property
logP
4.5734
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 45271981
ChEMBL ID
CHEMBL549520
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 234 nM
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