General Information of the Compound
Compound ID
CP0249187
Compound Name
N-(1-benzylpiperidin-4-yl)-6-hydroxy-4-oxochromene-2-carboxamide
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Structure
Formula
C22H22N2O4
Molecular Weight
378.428
Canonical SMILES
Oc1ccc2oc(cc(=O)c2c1)C(=O)NC1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C22H22N2O4/c25-17-6-7-20-18(12-17)19(26)13-21(28-20)22(27)23-16-8-10-24(11-9-16)14-15-4-2-1-3-5-15/h1-7,12-13,16,25H,8-11,14H2,(H,23,27)
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InChIKey
HWFAMARPORWDKE-UHFFFAOYSA-N
Physicochemical Property
logP
2.893
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
82.78
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 145981823
ChEMBL ID
CHEMBL4283079
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: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2360 nM
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