UCSF

ZINC00057409

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 15 Yes

Other Names:

(+-)-alpha-(1-Aminoethyl)-2,5-dimethoxybenzyl alcohol hydrochloride; 1-(2,5-Dimethoxyphenyl)-2-aminopropanol; 2-Amino-1-(2,5-dimethoxyphenyl)-1-propanol hydrochloride; Benzenemethanol, alpha-(1-aminoethyl)-2,5-dimethoxy-, hydrochloride; Benzyl alcohol, al

2-amino-1-(2,5-dimethoxyphenyl)-1-propanol

2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

2-Amino-1-(2,5-dimethoxyphenyl)propanol

2-amino-1-[2,5-bis(methyloxy)phenyl]propan-1-ol

390-28-3

390-28-3; C07513; Methoxamine

390-28-3; D08201; Methoxamine (BAN)

61-16-5 (hydrochloride)

61-16-5; D01020; Methoxamine hydrochloride (JAN); Vasoxyl (TN)

61-16-5; Methoxamine hydrochloride; Prestwick_866

AB00053731

AC1L1LRI

alpha-(1-Aminoethyl)-2,5-dimethoxybenzyl alcohol

AQ-387/40213491

Benzenemethanol, .alpha.-(1-aminoethyl)-2,5-dimethoxy-

Benzenemethanol, alpha-(1-aminoethyl)-2,5-dimethoxy-

Benzyl alcohol, .alpha.-(1-aminoethyl)-2,5-dimethoxy-

Benzyl alcohol, alpha-(1-aminoethyl)-2,5-dimethoxy-

BPBio1_000605

BSPBio_000549

BSPBio_001995

C07513

CHEBI:111775

CHEMBL524

CID6082

D08201

DAP000796

DB00723

DL-2-Amino-1-(2,5-dimethoxyphenyl)propanol

EINECS 206-867-3

INN); Methoxamine HCl (FDA

INN); Methoxamine Hydrochloride (FDA

JAN

JAN)

KBio2_001501

KBio2_004069

KBio2_006637

KBio3_001495

KBioGR_000541

KBioSS_001501

L000757

LS-42641

Methoxamedrin

Methoxamedrine

Methoxamin

Methoxamine

Methoxamine (BAN

Methoxamine (BAN)

Methoxamine HCl

Methoxamine [INN:BAN]

Methoxaminum

Methoxaminum [INN-Latin]

Metossamina

Metossamina [DCIT]

Metoxamina

Metoxamina [INN-Spanish]

MFCD00058607

MFCD00242998

MolPort-002-052-010

NCGC00015692-06

NCGC00089793-02

Prestwick0_000535

Prestwick1_000535

Prestwick2_000535

Prestwick3_000535

Pseudomethoxamine

SPBio_000852

SPBio_002470

Spectrum2_000776

Spectrum3_000498

Spectrum4_000051

Spectrum5_001821

Spectrum_001021

UNII-HUQ1KC1YLI

USP

USP)

Vasoxin

Vasoxine

Vasoxyl

Download: MOL2 SDF SMILES Flexibase

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) 0.37 -0.07 -36.72 4 4 1 66 212.269 4
Hi High (pH 8-9.5) 0.37 -0.35 -5.42 3 4 0 65 211.261 4

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.21e+00 g/l DrugBank-approved
Therapy alpha1 Adrenoceptor agonist SMDC Iconix
therap alpha1 adrenoreceptor agonist, vasoconstrictor MicroSource Spectrum
PUBCHEM_PATENT_ID EP0713848A1; EP0713848B1; EP0735142A2; EP0736509A2; EP0736509A3; US5717116; US5801280; US6025531 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.51 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.51 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3600 0.51 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.57 Functional ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 720 0.57 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 3600 0.51 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 3600 0.51 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 3600 0.51 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 720 0.57 Functional ≤ 10μM
ADA1A_RABIT O02824 Alpha-1a Adrenergic Receptor, Rabit 720 0.57 Functional ≤ 10μM
ADA1D_RABIT O02666 Alpha-1d Adrenergic Receptor, Rabit 720 0.57 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events

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