General Information of the Compound
Compound ID
CP0072055
Compound Name
2-[[(1-benzylpiperidin-4-yl)methyl-prop-2-ynylamino]methyl]quinolin-8-ol
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Structure
Formula
C26H29N3O
Molecular Weight
399.538
Canonical SMILES
Oc1cccc2ccc(CN(CC#C)CC3CCN(Cc4ccccc4)CC3)nc12
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InChI
InChI=1S/C26H29N3O/c1-2-15-29(20-24-12-11-23-9-6-10-25(30)26(23)27-24)19-22-13-16-28(17-14-22)18-21-7-4-3-5-8-21/h1,3-12,22,30H,13-20H2
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InChIKey
VQOPFBQAWVJAON-UHFFFAOYSA-N
Physicochemical Property
logP
4.2878
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
39.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 134137716
ChEMBL ID
CHEMBL3931599
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 = 9700 nM
   TI
   LI
   LO
   TS
Protein ID: PT00826, Cholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 64 nM
   TI
   LI
   LO
   TS