General Information of the Compound
Compound ID
CP0636721
Compound Name
rac-exo-[6-(2-(5-Carboxamidopyridin-3-yl)phenoxy))]-3-azabicyclo[3.2.1]octane hydrochloride
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Structure
Formula
C19H22ClN3O2
Molecular Weight
359.857
Canonical SMILES
Cl.NC(=O)c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
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InChI
InChI=1S/C19H21N3O2.ClH/c20-19(23)15-7-13(9-22-11-15)16-3-1-2-4-17(16)24-18-6-12-5-14(18)10-21-8-12;/h1-4,7,9,11-12,14,18,21H,5-6,8,10H2,(H2,20,23);1H/t12-,14-,18+;/m1./s1
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InChIKey
KWNYBMLEHRLLBS-MWFUWWJRSA-N
Physicochemical Property
logP
2.6461
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
77.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 49862362
ChEMBL ID
CHEMBL1209306
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 15000 nM
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   LI
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