UCSF

ZINC03785268

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 30 Yes

Popular Name: Salmeterol Salmeterol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 89365-50-4 , 89365-50-4; 94749-08-3 , 94749-08-3 , [89365-50-4] , [94749-08-3]

Other Names:

(+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol; (+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol; 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino

(+-)-4-Hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol 1-hydroxy-2-naphthoate (salt)

(+-)-4-Hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol 1-hydroxy-2-naphthoate (salt); 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-, 1-hydroxy-2-naphthalenecarboxyla

(+/-) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol xinafoate

(S)-salmeterol

(±) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol xinafoate

terol

1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)-, 1-hydroxy-2-naphthalenecarboxylate (salt)

1-hydroxynaphthalene-2-carboxylic acid

2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

2-Hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenyl-butoxy)-hexylamino]-ethyl}-phenol

4-(1-Hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol 1-hydroxy-2-naphthoate

4-(1-Hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol1-hydroxy-2-naphthoate

89365-50-4 (Parent)

89365-50-4; C07241; Salmeterol

89365-50-4; D05792; Salmeterol (USAN/INN)

94749-08-3

94749-08-3; D00687; Salmeterol xinafoate (JAN/USAN); Serevent (TN)

AC1L1LPS

Aeromax

Arial

Asmerole

Astmerole

Beglan

Betamican

Bio-0096

BRD-A01320529-001-05-9

C25H37NO4.C11H8O3

CHEMBL1082607

CID56801

CPD000466295; Salmeterol

CPD000466295; SAM001247096; Salmeterol

D00687

DAP001426

Dilamax

EU-0101100

Fujimycin

GR 33343 G

GR 33343X xinafoate

GR-33343 G

GR-33343-X; GR-33343X; GR-33343 G; GR-33343-G

GR-33343-X; GR-33343X; GR-33343-G; GR-33343 G

GR-33343X

Inaspir

INN

LS-94516

MFCD00867037

MFCD00897708

MLS001332577

MLS001332578

MolPort-003-850-218

N/A

NCGC00094372-01

NCGC00094372-02

NCGC00094372-03

NCGC00094372-04

S5068_SIGMA

sal-

sal-; -terol

Salmetedur

Salmeterol (BAN

Salmeterol 1-hydroxy-2-naphthoate

Salmeterol Xinafoate

Salmeterol Xinafoate (FDA

Salmeterol xinafoate (JAN/USAN)

Salmeterol xinafoate [USAN]

Salmeterol xinafoate, 99%+

Salmeterolum [Latin]

Serevent

Serevent (TN)

Serevent diskus

Serevent Inhaler and Disks

SMR000875207

Ultrabeta

UNII-6EW8Q962A5

USAN)

USAN); Salmeterol (BAN

USAN); Salmeterol Xinafoate (FDA

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) 3.94 6.12 -47.64 5 5 1 87 416.582 16 ↓
Hi High (pH 8-9.5) 3.94 4.71 -9.45 4 5 0 82 415.574 16 ↓

Vendor Notes

Note Type Comments Provided By
mechanism Sympathomimetic ZereneX Building Blocks
ALOGPS_SOLUBILITY 2.26e-03 g/l DrugBank-approved
Target Adrenergic Receptor Selleck Chemicals
Indications antiasthmatic, bronchodilator KeyOrganics Bioactives
Indications asthma, chronic obstructive pulmonary disease KeyOrganics Bioactives
therap beta adrenergic agonist MicroSource Spectrum
mechanism Beta-Adrenoceptor agonist IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1660 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1660 NIH Clinical Collection via PubChem
mechanism Sympathomimetic IBScreen Bioactives IBScreen Bioactives
biological_use Used in the treatment of asthma IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 801 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.24 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 15 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 801 0.28 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2300 0.26 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 3.5 0.39 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.1 0.47 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 15 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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