General Information of the Compound
Compound ID
CP0487534
Compound Name
3-methoxy-2-methyl-1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]pyridin-4-one
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Formula
C21H27N3O3
Molecular Weight
369.465
Canonical SMILES
COc1c(C)n(ccc1=O)-c1ccc(cc1)C(=O)N1CCN(CC1)C(C)C
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InChI
InChI=1S/C21H27N3O3/c1-15(2)22-11-13-23(14-12-22)21(26)17-5-7-18(8-6-17)24-10-9-19(25)20(27-4)16(24)3/h5-10,15H,11-14H2,1-4H3
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InChIKey
PDUYBHYJZHGNET-UHFFFAOYSA-N
Physicochemical Property
logP
2.32072
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
54.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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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ChEMBL ID
CHEMBL4764966
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
IC50 = 350.5 nM
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