Molecule

5-chloro-2-oxa-4,11-diazatetracyclo[7.5.0.0¹,¹².0³,?]tetradeca-3,5,7-triene

AlkaPlorer ID: AK254011

Synonym: None

IUPAC Name: (1R,9R,12S)-5-chloro-2-oxa-4,11-diazatetracyclo[7.5.0.01,12.03,8]tetradeca-3(8),4,6-triene

Structure

SMILES: ClC1=NC2=C(C=C1)[C@@H]1CN[C@H]3CC[C@]31O2

InChI: InChI=1S/C11H11ClN2O/c12-9-2-1-6-7-5-13-8-3-4-11(7,8)15-10(6)14-9/h1-2,7-8,13H,3-5H2/t7-,8-,11+/m0/s1

InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N

Reference

PubChem CID: 45379093

NPASS: NPC18843

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Epipedobates anthonyi	Epipedobates	Dendrobatidae	Anura	Amphibia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 222.67499999999995

TPSA？: 34.150000000000006

MolLogP？: 1.7153999999999998

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Acetylcholine receptor; alpha1/beta1/delta/gamma	Activity	nan	None	10.1021/np900727e
Homo sapiens	Neuronal acetylcholine receptor; alpha3/beta4	Activity	nan	None	10.1021/np900727e
Homo sapiens	Neuronal acetylcholine receptor; alpha3/beta4	Ki	390.0	nM	10.1021/acs.jnatprod.8b00062
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	Activity	nan	None	10.1021/np900727e
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	EC50	56000.0	nM	10.1021/acs.jnatprod.8b00062
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	Emax	110.0	%	10.1021/acs.jnatprod.8b00062
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	Ki	12.0	nM	10.1021/acs.jnatprod.8b00062
Homo sapiens	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	130.0	nM	10.1021/acs.jnatprod.8b00062
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jnatprod.8b00062
Mus musculus	Mus musculus	LD50	10.0	mg.kg-1	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor	Ki	29.0	nM	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta2	EC50	nan	None	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta2	Imax	nan	None	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	Activity	nan	None	10.1021/np900727e
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	EC50	27000.0	nM	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha3/beta4	Emax	53.0	%	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Activity	nan	None	10.1021/np900727e
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	EC50	45.0	nM	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Imax	0.43	%	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta4	Activity	nan	None	10.1021/np900727e
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	EC50	21000.0	nM	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Imax	1.02	%	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Serotonin 3a (5-HT3a) receptor	EC50	nan	None	10.1021/acs.jnatprod.8b00062
Rattus norvegicus	Serotonin 3a (5-HT3a) receptor	Imax	nan	None	10.1021/acs.jnatprod.8b00062
None	Unchecked	Ratio EC50	0.49	None	10.1021/acs.jnatprod.8b00062
None	Unchecked	Ratio Ki	33.0	None	10.1021/acs.jnatprod.8b00062