UCSF

ZINC02599970

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2004 25 No

Popular Name: Formoterol Formoterol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 128954-45-0 , 183814-30-4 , 200815-49-2 , 43229-80-7 , 67346-49-0 , 73573-87-2 , [183814-30-4] , [200815-49-2] , [67346-49-0] , [73573-87-2]

Other Names:

(+-)-2'-Hydroxy-5'-((RS)-1-hydroxy-2-(((RS)-p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide

(-)-Formoterol

(-)-formoterol; (R,R)-formoterol

(R,R)-Formoterol

(R,R)-Formoterol tartrate

(R,R)-Formoterol tartrate; N-(2-Hydroxy-5-((1R)-1-hydroxy-2-(((1R)-2-(4-methoxyphenyl)-1-methylethyl)amino)ethyl)phenyl)formamide (2R,3R)-2,3-dihydroxybutanedioate (1:1)

(R,R)-Formoterol-L-(+)-tartrate

terol

126587-85-7

128954-45-0

183814-29-1

2'-hydroxy-5'-(1-hydroxy-2-((p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide; 2'-hydroxy-5'-{1-hydroxy-2-[(p-methoxy-alpha-methylphenethyl)amino]ethyl}formanilide; N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]

208102-40-3

289657-27-8

299964-45-7

3-formylamino-4-hydroxy-alpha-(N-1-methyl-2-p-methoxyphenethylaminomethyl)benzyl alcohol.hemifumarate

43229-80-7; D01373; Foradil (TN); Formoterol fumarate (USAN)

49861-99-6

67346-49-0

67346-49-0; Arformoterol (INN); D07463

73573-87-2

73573-87-2; C07805; Formoterol

73573-87-2; D07990; Formoterol (INN); Oxis (TN)

AC-459

AC1L1FVE

AC1L9NSS

AC1MHY5S

AC1MIIFN

AC1MJ0T4

AC1Q6QRX

AR-1K3797

Arformoterol

Arformoterol (INN)

Arformoterol (INN); Arformoterol Tartrate (FDA

Arformoterol tartrate

Arformoteroltartrate

BD-40A

BD-40A; CGP-25827A; YM-08316

BIDD:GT0743

Brovana

C07805

CGP-25827A

CHEBI:408174

CHEMBL1363

CID3034756

CID3045233

CID3083544

CID3410

CID449974

CID9862958

D07463

D07990

DAP000247

DB00983

DB01274

Eformoterol

Foradil

Foradile

Formamide, N-(2-hydroxy-5-((1R)-1-hydroxy-2-(((1R)-2-(4-methoxyphenyl)-1-methylethyl)amino)ethyl)phenyl)-

Formamide, N-(2-hydroxy-5-(1-hydroxy-2-((2-(4-methoxyphenyl)-1-methylethyl)amino)ethyl)phenyl)-, (R-(R*,R*))-

Formoterol (BAN

Formoterol (Fumarate)

Formoterol (INN)

Formoterol Fumarate

Formoterol Fumarate (FDA

Formoterol fumarate dihydrate

Formoterol fumarate;Formoterolum [INN-Latin]

Formoterol fumerate dihydrate

Formoterol tartrate

Formoterol [USAN:INN:BAN]

formoterol, ((R*,R*)-(+-))-isomer

formoterolfumaratedihydrate

Formoterolum

Formoterolum [INN-Latin]

HSDB 7287

INN); Formoterol Fumarate (FDA

INN); Formoterol Fumarate Dihydrate (FDA); Arformoterol Tartrate (FDA

JAN

L000259

LS-187368

LS-187799

LS-69501

LS-69502

MFCD00864141

MFCD01746489

MFCD05662345

MFCD07785830

MOLI000351

MolPort-003-847-486

MolPort-005-934-219

MolPort-005-942-483

N-(2-Hydroxy-5-((R)-1-hydroxy-2-(((R)-1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)phenyl)formamide

N-(2-Hydroxy-5-(1-hydroxy-2-((1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)phenyl)formamide

N-(2-Hydroxy-5-{(R)-1-hydroxy-2-[(R)-2-(4-methoxy-phenyl)-1-methyl-ethylamino]-ethyl}-phenyl)-formamide

n-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide

N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide

N-{2-hydroxy-5-[(1R)-1-hydroxy-2-({(1R)-1-methyl-2-[4-(methyloxy)phenyl]ethyl}amino)ethyl]phenyl}formamide

N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide

NCGC00025167-01

NCGC00181126-01

Not available

Oxeze Turbuhaler

Oxeze Turbuhaler Foradil

Oxis

Oxis (TN)

Tocris-1448

UNII-5ZZ84GCW8B

UNII-F91H02EBWT

USAN)

USAN); Formoterol (BAN

USAN); Formoterol Fumarate Dihydrate (FDA)

YM-08316

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) 2.05 2.07 -46.74 5 6 1 95 345.419 8 ↓
Hi High (pH 8-9.5) 2.05 1.04 -13.52 4 6 0 91 344.411 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.16e-02 g/l DrugBank-approved
Purity 98.5% APIChem
Indications antiasthmatic, bronchodilator KeyOrganics Bioactives
biological_use Antitussive agent IBScreen Bioactives
mechanism beta 2 -Adrenoceptor agonist IBScreen Bioactives
biological_use Bronchodilator IBScreen Bioactives IBScreen Bioactives
PUBCHEM_PATENT_ID EP0037740A2; EP0252286A2; EP0252286B1; EP0260241A1; EP0273004A2; EP0273004B1; EP0341202A1; EP0341202B1; EP0356382A2; EP0356382B1; EP0390762A1; EP0390762B1; EP0441740B1; EP0446636B1; EP0455463A1; EP0455463B1; EP0470154A1; EP0470154B1; EP0472598A1; EP047259 IBM Patent Data

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 319 0.36 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.42 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.40 Functional ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 319 0.36 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 2.6 0.48 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 319 0.36 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 2.6 0.48 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 86 0.40 Functional ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 0.4 0.53 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.19 0.54 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.4 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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