UCSF

ZINC00001266

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 16 Yes

Popular Name: Lofexidine Lofexidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21498-08-8 , 31036-80-3 , 81447-79-2 , [21498-08-8]

Other Names:

1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-

1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro- (9CI)

1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-, monohydrochloride; 2-(1-(2,6-Dichlorophenoxy)ethyl)-2-imidazoline hydrochloride; 2-(1-(2,6-Dichlorophenoxy)ethyl)-2-imidazoline monohydrochloride; 2-(1-(2,6-Dichlorphenoxy)aethyl)-2-imidazolin-h

1H-Imidazole, 2-(1-(2,6-dichlorophenoxy)ethyl)-4,5-dihydro-; 2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole; 2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline; 2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline; 2-Imidazoline 2-(1-(2,6-di

1H-Imidazole, 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-

2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole

2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole hydrochloride

2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole;2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline;Lofexidina [inn-spanish];Lofexidinum [inn-latin]

2-(a-(2,6-dichlorophenoxy)ethyl)2-imidazoline

2-(alpha-(2,6-dichlorophenoxy)ethyl) delta-2-imidazoline

2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline

2-Imidazoline 2-(1-(2,6-dichlorophenoxy)ethyl)-

2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

2-{1-[(2,6-dichlorophenyl)oxy]ethyl}-4,5-dihydro-1H-imidazole

21498-08-8 (mono-hydrochloride)

21498-08-8; D04765; Lofexidine (TN); Lofexidine hydrochloride (USAN)

31036-80-3

31036-80-3; D08141; Lofexidine (INN)

AC1L1K1D

AC1Q3Q8L

BritLofex

C11H12Cl2N2O

CHEBI:51368

CHEMBL17860

CID30668

CPD000469232; LOFEXIDINE HCl

CPD000469232; LOFEXIDINE HCl; SAM001246820

CPD000469232; Lofexidine hydrochloride; SAM001246820

D08141

DAP000064

DB04948

Dexlofexidine

Dexlofexidine (INN)

HMS2090C03

INN); Lofexidine HCl (USAN)

INN); Lofexidine Hydrochloride (USAN)

Lofexidina

Lofexidina [inn-spanish]

lofexidina; lofexidine; lofexidinum

LOFEXIDINE HYDROCHLORIDE

Lofexidine (BAN

Lofexidine (hydrochloride)

Lofexidine (INN)

LOFEXIDINE HYDROCHLORIDE

Lofexidine [INN:BAN]

Lofexidinehydrochloride

Lofexidinum

Lofexidinum [inn-latin]

LS-79612

MDL-14042

MFCD00865915

MFCD00865920

MFCD00917022

MolPort-003-848-405

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) 3.19 -2.62 -26.83 2 3 1 35 260.144 3 ↓
Hi High (pH 8-9.5) -1.49 -8.18 -17.25 6 11 0 175 424.443 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.47e-01 g/l DrugBank-approved
Purity 98% Fluorochem
Therapy antihypertensive SMDC Pharmakon
Patent Database Links EP1749525; EP1762239; US2002115655 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01565l; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01565l; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID US4189492; US4312879; US4382946; US4575510; US4670459; US4800209; US5795909; WO1999030690A1; WO1999055334A1; WO2000050020A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 660 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 660 0.54 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 660 0.54 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 2.5 0.75 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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