DICL_CP_0312664 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0312664

PubChem CID

1204

Molecular Formula

C₁₁H₁₃ClN₂

Molecular Weight

208.692 g/mol

Synonyms/Alias

[Epibatidine; (+/-)-Epibatidine; 148152-66-3; 2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane; CHEMBL6623; ()-Epibatidine; 7-AZABICYCLO[2.2.1]HEPTANE; 2-(6-CHLORO-3-PYRIDINYL)-; (1R;2R;4S)-REL-; (...[Epibatidine; (+/-)-Epibatidine; 148152-66-3; 2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane; CHEMBL6623; ()-Epibatidine; 7-AZABICYCLO[2.2.1]HEPTANE; 2-(6-CHLORO-3-PYRIDINYL)-; (1R;2R;4S)-REL-; (-)-Epibatidine; (1R;2R;4S)-Epibatidine; [3H]EPIBATIDINE; SR-01000597620; [125I]EPIBATIDINE; CMI 545; Epibadidine; Epibatidine-(+); Epibatidine-(-); epibatidine (+/-); Epibatidine; (+/-); 208/210 Epibatidine; 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; BSPBio_001263; KBioGR_000603; KBioSS_000603; (R)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; SCHEMBL316978; rac-(2R)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; GTPL3976; GTPL3977; (2R)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride; 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane (epibatidine); 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane(+/-) epibatidine; CHEBI:91678; KBio2_000603; KBio2_003171; KBio2_005739; KBio3_001065; KBio3_001066; DTXSID30861409; Bio2_000462; Bio2_000942; HMS1362O05; HMS1792O05; HMS1990O05; HMS3403O05; 152378-30-8; BDBM50049757; AKOS023808322; CCG-208204; IDI1_002217; NCGC00024730-02; NCGC00024730-03; NCGC00024730-04; NCGC00024730-05; DB-042507; A807623; J-007356; SR-01000597620-1; SR-01000597620-3; BRD-A39268308-001-02-0; Q27077200; Q27163500; 2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; 3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane; ()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; (+)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; (-)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; 2-(6-Chloro-pyridin-3-yl)-7-azonia-bicyclo[2.2.1]heptane; exo-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; (2R;4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; (2R;4S)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane; 2-(6-Chloro-pyridin-3-yl)-5-methyl-7-aza-bicyclo[2.2.1]heptane; (R)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane; 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane(Epibatidine)]

InChI Key

NLPRAJRHRHZCQQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2

IUPAC Name

2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

CAS Number

148152-66-3

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

27 29 0 0 0 0 0 0 0 0999 V2000
-2.1870 0.9628 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -0.4246 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -0.974...

Download SDF File (2344 bytes)

Experimental Data

Activity Data

Target Ion Channel

Neuronal acetylcholine receptor subunit alpha-4/beta-2

Uniprot Accession Number

P09482/P09484

Function

Antagonist

Species

Gallus gallus (Chicken)

IC₅₀

N/A (Not available)

EC₅₀

N/A (Not available)

K_i

K_i: 0.01 nM

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

Not specified

Temperature

Not mention

Test Method

Binding assay ([3H] Nicotine)

Test Species

Not specified

Binding Information

Binding Site

Extracellular domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/jf1019455

URL

N/A (Not available)

PMID

21341671

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.3429

Complexity

56.5507

TPSA (Å²)

24.92

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties