UCSF

ZINC00020230

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 17 Yes

Popular Name: Salbutamol Salbutamol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 18559-94-9 , 18559-94-9; 51022-70-9 , 39971-61-4 , 51022-70-9 , 661464-94-4 , [18559-94-9] , [50293-91-9] , [51022-70-9]

Other Names:

(+-)-Salbutamol sulfate; (R,S)-Salbutamol sulphate; 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (+-)-, sulfate (2:1) (salt); LS-29863

(alpha1-((tert-butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha-diol); 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-; 1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-; 1-(tert-Butylaminomethy

(L)-albuterol;1-(Tert-butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol;2-(Tert-butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol;4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol;Aerolin;Albuterol;Almotex;alpha'-((Tert-bu

(R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol(2R,3R)-2,3-dihydroxysuccinate

(S)-Albuterol hydrochloride

terol

18559-94-9; Albuterol (USP); D02147; Proventil (TN); Salbutamol

18559-94-9; Prestwick_665; Salbutamol

4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol

4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol sulfate

4-(2-tert-Butylamino-1-hydroxy-ethyl)-2-hydroxymethyl-phenol

4-[2-(tert-Butylamino)-1-hydroxy-ethyl]-2-methylol-phenol

Accuneb

Accuvent

Aerolin

AH-3365

Airomir

Albuterol

ALBUTEROL (+/-)

Albuterol (FDA

Albuterol hemisulfate

Albuterol sulfate

Albuterol Sulphate

Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

Albuterol; Proventil; Salbutamol

alpha-[(tert-Butylamino)methyl]-4-hydroxy-1,3-benzenedimethanol sulfate

alpha-[(tert-Butylamino)methyl]-4-hydroxy-1,3-benzenedimethanol sulfate

ALPHA-[(TERT-BUTYLAMINO)METHYL]-4-HYDROXY-M-XYLENE-ALPHA,ALPHA'-DIOL

Asmaven

Asmol

Asthalin

Asthavent

BAN

BRD-A88254928-001-04-6

Broncovaleas

Buventol

Buventol Easyhaler

Cetsim

Cobutolin

CPD000058513; SALBUTAMOL SULFATE

CPD000058513; SALBUTAMOL SULFATE; SAM001246971

CPD000058513; SALBUTAMOL SULFATE; SAM001246971; Salbutamol

DCF

DNC000873

Ecovent

INN); Albuterol Sulfate (FDA

Levalbuterol

Levalbuterol Hydrochloride

Loftan

LS-162604

MFCD00055200

MFCD00148978

MFCD01631118

MFCD16039405

OR-0633

Pediavent

ProAir

Proair HFA

Proventil

Proventil HFA

Proventil Repetabs

Proventil-HFA

Pulvinal salbutamol

QA-3294

Rotahaler

Salamol

Salbulin

Salbutamol (hemisulfate)

Salbutamol Diskus

Salbutamol Easyhaler

Salbutamol Hemisulfate

Salbutamol sulfate

Salbutamol sulfate (Albuterol)

Salbutamol sulfate, 99%

Salbutamol Sulphate

Salbutamol;Salbutamol sulfate

Salbutard

Salbutine

Salbuvent

SCH-13949W

SCH-13949W Sulfate; SCH-13949W

SCH-13949W; SCH-13949W Sulfate

Solbutamol

Sultanol

TBS-7

TQ-1016

USAN

USAN); Salbutamol Sulfate (JAN)

USP

USP); Salbutamol (BAN

USP); Salbutamol (DCF

USP); Salbutamol Sulfate (JAN)

Venetlin

Ventalin Inhaler

Ventolin

Ventolin easy-breathe

Ventolin HFA

Ventolin Inhaler

Ventolin Nebules

Ventolin Rotacaps

Ventoline

Volare

Volma

Volmax

VoSpire ER

Xopenex

Xopenex HFA

Xopenex

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) 1.35 -1.43 -39.21 5 4 1 77 240.323 5 ↓
Hi High (pH 8-9.5) 1.35 -2.74 -6.76 4 4 0 73 239.315 5 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Bronchodilator ZereneX Building Blocks
MP 180 TCI
ALOGPS_SOLUBILITY 2.15e+00 g/l DrugBank-approved
Purity 95% Fluorochem
Purity 98% APIChem
Target Adrenergic Receptor Selleck Chemicals
biological_use Antiasthmatic agent IBScreen Bioactives
Indications antiasthmatic, bronchodilator KeyOrganics Bioactives
Therapy beta Adrenoceptor agonist SMDC Pharmakon
mechanism Beta-Adrenoceptor agonist IBScreen Bioactives
biological_use Bronchodilator IBScreen Bioactives
therap bronchodilator, tocolytic MicroSource Spectrum
biological_use Bronchodilator IBScreen Bioactives
Patent Database Links EP1229034; EP1629835; EP1639994; EP1642574; EP1685843; EP1712220; EP1731140; EP1736147; EP1787639; EP1803469; EP1815845; EP1815846; EP1829527; EP1829528; EP1832575; EP1857101; EP1889847; EP1894559; EP1944016; EP1949891; EP1985287; GB2186796; GB2255503; US ChEBI
biological_use Muscle relaxant IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101881; .5 sulfuric acid NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101881; SALT: .5 sulfuric acid NIH Clinical Collection via PubChem
biological_use Topical antiinflammatory agent IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1160 0.49 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.66 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 18 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 510 0.52 Binding ≤ 1μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 1160 0.49 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 1828 0.47 Binding ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 0.454 0.77 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 68 0.59 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 18 0.64 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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