Molecule

(2R)-N-[(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]-2-methylbutanamide

AlkaPlorer ID: AK012876

Synonym: None

IUPAC Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methylbutanamide

SMILES: CCC(C)C(O)=N[C@H]1CCN2CCC[C@H]12

InChI: InChI=1S/C12H22N2O/c1-3-9(2)12(15)13-10-6-8-14-7-4-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t9?,10-,11+/m0/s1

InChIKey: JBALUFGTAJXLSF-QXXIUIOUSA-N

PubChem CID: 23251657

LOTUS: LTS0184592

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Adenocarpus foliolosus	Adenocarpus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 210.321

TPSA？: 35.830000000000005

MolLogP？: 2.2257

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Acetylcholine receptor; alpha1/beta1/delta/gamma	Activity	5.0	%	10.1021/np3007028
Homo sapiens	Acetylcholine receptor; alpha1/beta1/delta/gamma	Ki	10000.0	nM	10.1021/np3007028
Homo sapiens	Neuronal acetylcholine receptor; alpha3/beta4	Ki	37000.0	nM	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	EC50	5800.0	nM	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Efficacy	43.0	%	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	IC50	1600.0	nM	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Inhibition	46.0	%	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	290.0	nM	10.1021/np3007028
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	40000.0	nM	10.1021/np3007028
None	Unchecked	Ratio Ki	126.0	None	10.1021/np3007028
None	Unchecked	Ratio Ki	136.0	None	10.1021/np3007028