Molecule

Alprenolol

AlkaPlorer ID: AK010661

Synonym: None

IUPAC Name: (2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol

SMILES: C=CCC1=CC=CC=C1OC[C@@H](O)CNC(C)C

InChI: InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1

InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N

PubChem CID: 204665

NPASS: NPC181718

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Piper nigrum	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 249.354

TPSA？: 41.49

MolLogP？: 2.1528

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Beta-1 adrenergic receptor	IC50	5.888	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-1 adrenergic receptor	Ki	1.445	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	IC50	0.7244	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	IC50	2.291	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	Inhibition	nan	%	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	K	0.11	/min	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	K	12.2	10'7/M/min	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	Kd	0.8913	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	Ki	0.9333	nM	10.1021/acs.jmedchem.9b00595
Homo sapiens	Beta-2 adrenergic receptor	TIME	0.1537	hr	10.1021/acs.jmedchem.9b00595
Meleagris gallopavo	Erythrocyte beta receptor	Delta G	-12.1	None	10.1021/jm00152a017
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
None	Unchecked	Ratio IC50	2.6	None	10.1021/acs.jmedchem.9b00595
None	Unchecked	Ratio Ki	1.55	None	10.1021/acs.jmedchem.9b00595