Molecule

3-Quinuclidinyl benzilate

AlkaPlorer ID: AK003084

Synonym: None

IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate

Structure

SMILES: C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2

InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N

Reference

Alkaloide aus Tiliacora triandra Diels (Menispermaceae), 3. Mitt.<sup>1)</sup>. Die Struktur von Tilianangin, einem neuen Bisbenzylisochinolin‐Alkaloid

PubChem CID: 23056

CAS: 4478-53-9

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 337.419

TPSA？: 49.769999999999996

MolLogP？: 2.559900000000001

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Muscarinic acetylcholine receptor M1	Ki	0.22	nM	10.1021/jm00010a016
Cavia porcellus	Cavia porcellus	Kb	2.0	nM	10.1021/jm00388a010
Cavia porcellus	Cavia porcellus	Kd	1.995	nM	10.1021/jm00388a010
Cavia porcellus	Muscarinic acetylcholine receptor M3	Ki	0.24	nM	10.1021/jm00003a011
Cavia porcellus	Muscarinic acetylcholine receptor M3	Ki	4.63	nM	10.1021/jm00010a016
Drosophila melanogaster	Muscarinic acetylcholine receptor DM1	Ki	0.5	nM	10.1021/jf0631934
Homo sapiens	Muscarinic acetylcholine receptor	KA	5280000000.0	M-1	10.1021/jm00351a020
Homo sapiens	Muscarinic acetylcholine receptor	Kb	0.0	nM	10.1021/jm00003a011
Homo sapiens	Muscarinic acetylcholine receptor	Ki	0.045	nM	10.1021/jm970346t
Homo sapiens	Muscarinic acetylcholine receptor	Ki	0.051	nM	10.1021/jm970346t
Homo sapiens	Muscarinic acetylcholine receptor	Ki	0.2	nM	10.1021/jm00003a011
Homo sapiens	Muscarinic acetylcholine receptor	Ki	0.2	nM	10.1021/jm970346t
Homo sapiens	Muscarinic acetylcholine receptor	Ki	0.24	nM	10.1021/jm970346t
Homo sapiens	Muscarinic acetylcholine receptor	RBI	100.0	None	10.1021/jm00351a020
Homo sapiens	Muscarinic acetylcholine receptor M1	Ki	0.051	nM	10.1021/jm00003a011
Homo sapiens	Muscarinic acetylcholine receptor M2	Ki	0.045	nM	10.1021/jm00003a011
Homo sapiens	U2OS	CC50	100000.0	nM	10.1039/d0md00097c
Macaca mulatta	LLC-MK2	CC50	100000.0	nM	10.1039/d0md00097c
Mus musculus	Mus musculus	ED50	0.04	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.041	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.042	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.047	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.05	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.05	mg.kg-1	10.1021/jm00366a023
Mus musculus	Mus musculus	ED50	0.066	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	ED50	0.078	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	INH	0.046	mg kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	INH	0.059	mg kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	INH	0.14	mg kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	INH	0.16	mg kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	LD50	25.0	mg.kg-1	10.1021/jm00222a015
Mus musculus	Mus musculus	LD50	25.0	mg.kg-1	10.1021/jm00366a023
Mus musculus	Mus musculus	ND	0.16	mg kg-1	10.1021/jm00366a023
Rattus norvegicus	Muscarinic acetylcholine receptor	KA	4.5	M-1	10.1021/jm00114a006
Rattus norvegicus	Muscarinic acetylcholine receptor	RBI	100.0	%	10.1021/jm00114a006
Rattus norvegicus	Muscarinic acetylcholine receptor M2	Ki	0.18	nM	10.1021/jm00010a016
Rattus norvegicus	Rattus norvegicus	IC50	21.0	nM	10.1021/jm00388a010
Rattus norvegicus	Rattus norvegicus	Mean injected dose/g	0.01	None	10.1021/jm00020a004
Rattus norvegicus	Rattus norvegicus	Mean injected dose/g	0.03	None	10.1021/jm00020a004
Rattus norvegicus	Rattus norvegicus	Mean injected dose/g	0.04	None	10.1021/jm00020a004
Rattus norvegicus	Rattus norvegicus	Mean injected dose/g	0.08	None	10.1021/jm00020a004
Rattus norvegicus	Rattus norvegicus	Mean injected dose/g	0.1	None	10.1021/jm00020a004
Rattus norvegicus	Vesicular acetylcholine transporter	Ki	581.7	nM	10.1016/j.bmc.2012.06.040
Trypanosoma cruzi	Trypanosoma cruzi	EC50	4300.0	nM	10.1039/d0md00097c
Trypanosoma cruzi	Trypanosoma cruzi	EC50	5100.0	nM	10.1039/d0md00097c
None	No relevant target	LogD7.4	1.19	None	10.6019/CHEMBL3301361
None	No relevant target	Retention time	13.2	min	10.1021/jm00114a006
None	Unchecked	Ratio CC50/EC50	19.6	None	10.1039/d0md00097c
None	Unchecked	Ratio CC50/EC50	23.3	None	10.1039/d0md00097c