Molecule

1BnTIQ

AlkaPlorer ID: AK321808

Synonym: None

IUPAC Name: 1-benzyl-1,2,3,4-tetrahydroisoquinoline

SMILES: C1=CC=C(CC2NCCC3=CC=CC=C32)C=C1

InChI: InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2

InChIKey: YRYCIFUZSUMAAY-UHFFFAOYSA-N

PubChem CID: 98468

CAS: 19716-56-4

SuperNatural Ⅲ: SN0458672

NPASS: NPC329430

COCONUT: CNP0152409.2

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 223.319

TPSA？: 12.03

MolLogP？: 3.116100000000002

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Lysosomal Pro-X carboxypeptidase	IC50	1000.0	nM	10.1021/jm00126a016
Homo sapiens	Solute carrier family 22 member 1	IC50	82100.0	nM	10.1021/acs.jmedchem.6b01317
Homo sapiens	Solute carrier family 22 member 1	Inhibition	nan	%	10.1021/acs.jmedchem.6b01317
Homo sapiens	Solute carrier family 22 member 1	Ratio	1.26	None	10.1021/acs.jmedchem.6b01317
Rattus norvegicus	Dopamine D1 receptor	Ki	248800.0	nM	10.1016/s0960-894x(00)00326-7
Rattus norvegicus	Dopamine D2 receptor	Ki	3570.0	nM	10.1016/s0960-894x(00)00326-7
Rattus norvegicus	Dopamine transporter	Ki	36620.0	nM	10.1016/s0960-894x(00)00326-7
Rattus norvegicus	Glutamate [NMDA] receptor subunit epsilon 3	ED50	26.0	mg.kg-1	10.1021/jm00126a016
Rattus norvegicus	Glutamate [NMDA] receptor subunit epsilon 3	ED50	42.0	mg.kg-1	10.1021/jm00126a016
Rattus norvegicus	Sigma opioid receptor	IC50	430.0	nM	10.1021/jm00126a016
None	No relevant target	Kd	1.3	nM	10.1016/s0960-894x(00)00326-7
None	No relevant target	LogD7.4	1.89	None	10.6019/CHEMBL3301361

AKRT ID	Reaction	Reaction Link ID
AKRT014764	C[SAH].c1ccc(CC2NCCc3ccccc32)cc1>>CN1CCc2ccccc2C1Cc1ccccc1	2.1.1.115-RXN