UCSF

ZINC22007271

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 22 Yes

Popular Name: Emedastine Emedastine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 87233-61-2 , 87233-62-3 , [87233-61-2]

Other Names:

astine

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole

1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzo[d]imidazole difumarate

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole

1-(2-Ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate

1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate; 1-(2-ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2); 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)

1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole

1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole; 1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate; 1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazo)-2-yl)(1,4)diazepane; 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-

1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole; 1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole; Emedastine

1-Methyl-4-(1-(2-ethoxyethyl)-1H-benzimidazo)-2-yl)(1,4)diazepane

1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole

1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-

87233-61-2

87233-61-2; C07785; Emedastine

87233-61-2; D07890; Emadine (TN); Emedastine (INN)

87233-62-3 (difumarate)

87233-62-3; D02249; Daren (TN); Emadine (TN); Emedastine difumarate (JP16/USP)

AC1L1FFW

AL-3432A

C07785

C17H26N4O

CHEBI:119712

CHEBI:4779

CHEMBL594

CID3219

D07890

DAP001067

Daren

DB01084

Emadine

Emadine (TN)

Emedastina

Emedastina [INN-Spanish]

Emedastina [INN-Spanish];Emedastine difumarate;Emedastinum [INN-Latin]

emedastina; emedastine; emedastinum

Emedastine (BAN

Emedastine (INN)

Emedastine Difumarate

Emedastine fumarate

Emedastine [INN:BAN]

Emedastine [INN]

Emedastinum

Emedastinum [INN-Latin]

INN); Emedastine Difumarate (FDA

JAN

KB 2413

KB-2413

KG 2413

KG-2413

L001093

LS-177979

LY-188695

MFCD00865647

NCGC00181341-01

Rapimine

Remicut

UNII-9J1H7Y9OJV

USAN

USP)

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) 2.44 11.71 -86.53 2 5 2 36 304.438 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.44e+00 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.52 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 6.1 0.52 Functional ≤ 10μM

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