UCSF

ZINC00056652

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 15 No

Other Names:

(+)-Isoprenaline bitartrate; (+)-Isoproterenol bitartrate; (S)-(Isopropyl)(beta,3,4-trihydroxyphenethyl)ammonium (R-(R*,R*))-hydrogen tartrate; (S)-Isoproterenol bitartrate; Benzyl alcohol, 3,4-dihydroxy-alpha-((isopropylamino)methyl)-, (+)-, (+)-tartrate

(+-)-Isoprenaline hydrochloride; (+-)-Isopropylnoradrenaline hydrochloride; (+-)-Isoproterenol hydrochloride; 1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-, hydrochloride; 3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol hydrochl

(+-)-isoprenaline; (+-)-isoproterenol; 1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanol; 1-(3,4-dihydroxyphenyl)-2-isopropylaminoethanol; 3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol; N-isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine

(-)-Isoprenaline; (-)-Isoproterenol; (-)-N-Isopropylnoradrenaline; (R)-Isoprenaline; (R)-Isoproterenol; Isopropyl norepinephrine; L-(-)-Isoproterenol; L-Isoprenaline; Levisoprenaline; l-Isoprenaline; l-Isopropylnoradrenaline; l-Isoproterenol

(-)-Isoproterenol (+)-bitartrate salt

(-)-Isoproterenol hydrochloride

()-Isoproterenol hydrochloride

1,2-Benzenediol, 4-(1-hydroxy-2-((methylethyl)amino)ethyl)-, sulfate (2:1) (salt), dihydrate; 2C11H17NO3.2H2O.H2O4S; 3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol sulfate (2:1) (salt) dihydrate; ISOPROTERENOL SULFATE; Isoproterenol dl-form su

4-[1-Hydroxy-2-(isopropylamino)ethyl]-1,2-benzenediol

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol hydrochloride

4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol

51-30-9; CPD000058267; Isuprel; SAM002554906

5984-95-2; D02150; Proternol-L (TN); l-Isoprenaline hydrochloride (JP16)

7683-59-2; C07056; Isoprenaline; Isoproterenol

7683-59-2; D08090; Isoprenaline (INN)

Aerolone

Aleudrin

Aleudrine

Aludrin

Aludrine

Asiprenol

Asmalar

Assiprenol

BAN); Isoproterenol HCl (FDA

BAN); Isoproterenol HCl (USP

Bellasthman

Bronkephrine

CPD000058267; DL-ISOPROTERENOL HYDROCHLORIDE; ISOPROTERENOL HYDROCHLORIDE; SAM002554906

DL-Isoproterenol sulfate dihydrate, 97%

DNC000819

Epinephrine Isopropyl Homolog

Epinephrine Isopropyl Homolog;Isoprenalin;Isoprenaline;Isopropydrin;Isopropyladrenaline;Isopropylarterenol;Isopropylnoradrenaline;Isopropylnorepinephrine;Isoproterenol Chloride;L-Isopropylnoradrenaline;L-Isoproterenol;N-Isopropylnoradrenaline;N-Isopropyln

Euspiran

FDA); l-Isoprenaline HCl (JAN); Isoproterenol Sulfate (FDA

INN); L-Isoprenaline Hydrochloride (JAN); Isoproterenol Sulfate (FDA

IPA

Isadrine

Isonorene

Isonorin

Isoprenalin

isoprenalina; isoprenaline; isoprenalinum

Isoprenaline

Isoprenaline (INN

Isoprenaline HCl

Isoprenaline hydrochloride

Isoprenaline Sulfate

Isopropydrin

Isopropyladrenaline

Isopropylarterenol

Isopropylnoradrenaline

Isopropylnorepinephrine

Isoproterenol

Isoproterenol Chloride

Isoproterenol HCl

Isoproterenol Hydrochloride (FDA

Isoproterenol sulfate

Isorenin

Isuprel

Isuprel Mistometer

Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

Isupren

JAN

JAN)

L-isoprenaline

L-Isopropylnoradrenaline

L-Isoproterenol

Levisoprenalina; Levisoprenalinum

LS-136432

LS-189993

LS-29977

Medihaler-Iso

MFCD00012603

MFCD00013139

MFCD00063025

MFCD00064548

MFCD00069361

MFCD07371352

N-Isopropylnoradrenaline

N-Isopropylnorepinephrine

N/A

Neo-Epinine

Neodrenal

Norisodrine

Norisodrine Aerotrol

Novodrin

Proternol

Respifral

Saventrine

USP

USP)

USP); Isoprenaline (BAN

USP); l-Isoprenaline HCl (JAN); Isoproterenol Sulfate (FDA

Vapo-Iso

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 -1.43 -43.02 5 4 1 77 212.269 4
Hi High (pH 8-9.5) 0.62 -2.62 -7.01 4 4 0 73 211.261 4

Vendor Notes

Note Type Comments Provided By
Mp [°C] 130 Acros Organics
ALOGPS_SOLUBILITY 5.86e+00 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Target Adrenergic Receptor Selleck Chemicals
therap bronchodilator MicroSource Spectrum
UniProt Database Links CIDEC_MOUSE; COMT_BOVIN; COMT_HORSE; COMT_HUMAN; COMT_MOUSE; COMT_PIG; COMT_RAT; LIPL_RAT ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : I-3205; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: I-3205; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
Therapy Sympathomimetic amine acting almost exclusively on beta adrenoceptors; bronchodilator SMDC Iconix

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 80 0.66 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.65 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.61 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.81 Functional ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.81 Functional ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.81 Functional ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.56 Functional ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.76 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.76 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.48 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6 0.77 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 226 0.62 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 1 0.84 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.65 Binding ≤ 1μM
ADRB2_MESAU P04274 Beta-2 Adrenergic Receptor, Mesau 136 0.64 Binding ≤ 1μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 110 0.65 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.65 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 50 0.68 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.65 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.65 Binding ≤ 10μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 110 0.65 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.65 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 50 0.68 Binding ≤ 10μM
ADRB2_MESAU P04274 Beta-2 Adrenergic Receptor, Mesau 136 0.64 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.65 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1.5 0.82 Functional ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.5 0.82 Functional ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.5 0.82 Functional ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 0.1 0.93 Functional ≤ 10μM
ADRB1_MOUSE P34971 Beta-1 Adrenergic Receptor, Mouse 980 0.56 Functional ≤ 10μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 5.3 0.77 Functional ≤ 10μM
ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 0.1 0.93 Functional ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 0.1 0.93 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.84 0.85 Functional ≤ 10μM
ADRB2_MESAU P04274 Beta-2 Adrenergic Receptor, Mesau 20 0.72 Functional ≤ 10μM
ADRB2_MOUSE P18762 Beta-2 Adrenergic Receptor, Mouse 980 0.56 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 0.97 0.84 Functional ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 13 0.74 Functional ≤ 10μM
ADRB3_MOUSE P25962 Beta-3 Adrenergic Receptor, Mouse 980 0.56 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 150 0.64 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 0.1 0.93 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.47 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 226 0.62 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events
G alpha (s) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.