General Information of the Compound
Compound ID
CP0490811
Compound Name
diethyl 2,6-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
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Structure
Formula
C26H36N2O5
Molecular Weight
456.583
Canonical SMILES
CCOC(=O)C1=C(C)NC(C)=C(C1c1ccc(OCCCN2CCCC2)cc1)C(=O)OCC
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InChI
InChI=1S/C26H36N2O5/c1-5-31-25(29)22-18(3)27-19(4)23(26(30)32-6-2)24(22)20-10-12-21(13-11-20)33-17-9-16-28-14-7-8-15-28/h10-13,24,27H,5-9,14-17H2,1-4H3
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InChIKey
BWKFISMPBGBLSK-UHFFFAOYSA-N
Physicochemical Property
logP
3.9123
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
77.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 155524883
ChEMBL ID
CHEMBL4455698
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 83 nM
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