UCSF

ZINC17364045

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 19th, 2008 18 Yes

Popular Name: Etomidate Etomidate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15301-65-2 , 33125-97-2

Other Names:

(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate

(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate; (+)-Etomidate; (R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester; (d)-Etomidate; 1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester; 1-(alpha-Methylbenzyl)-1H-imidazole

(+)-Etomidate

(d)-Etomidate

(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester

(R)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

1-(1-Phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester

1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester

1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester; 33125-97-2; C07522; Etomidate

1-(alpha-Methylbenzyl)-1H-imidazole-5-carboxylic acid ethyl ester

15301-65-2

1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, ethyl ester

1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+)-

1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (+-)-

1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)-

3-(1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester

33125-97-2

33125-97-2; Amidate (TN); D00548; Etomidate (USAN/INN)

Absele

Absele; CPD000010931; Etomidate; SAM002548930

AC-5898

AC1L1VLF

AC1Q34BV

AC1Q64LP

AKOS000548952

Amidate

Amidate (pharmaceutical)

Amidate (TN)

Amidate, Etomidate

Amidate

BAS 01947657

BRN 0665833

C07522

C14H16N2O2

CHEBI:129025

CHEMBL23731

CID36339

CPD000010931

CPD000010931; Etomidate; SAM002548930

D-Etomidate

D005045

D00548

DAP000669

DB00292

DL-1-(1-Phenethyl)imidazole-5-carboxylic acid ethyl ester hydrochloride; Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, hydrochloride, DL-; LS-78230

EINECS 251-385-9

Ethnor

Ethomidate

ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

ethyl 3-(1-phenylethyl)imidazole-4-carboxylate

Etomidate (USAN/INN)

Etomidate [USAN:BAN:INN]

Etomidato

Etomidato [INN-Spanish]

Etomidatum

Etomidatum [INN-Latin]

Etomidic acid

HMS1571A04

HMS1612G10

HMS2093P17

Hypnomidate

Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-

LS-78232

MFCD00867535

MFCD00869295

MLS000034952

MLS001240191

MolPort-000-917-569

NA

Prestwick0_001041

Prestwick1_001041

Prestwick2_001041

QB-3777

R 16659

R 26490

R-(+)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

R-26490

R26490

Radenarcon

Radenarkon

S1329_Selleck

SAM002548930

SBB066197

SMR000010931

SPBio_002901

UNII-Z22628B598

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) 2.40 9.08 -7.82 0 4 0 44 244.294 5 ↓
Lo Low (pH 4.5-6) 2.40 9.59 -36.42 1 4 1 45 245.302 5 ↓

Vendor Notes

Note Type Comments Provided By
biological_use . ZereneX Building Blocks
MP 68 - 70 Enamine Building Blocks
MP 68...70 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0029934A1; EP0064040A1; EP0078191A2; EP0101869A1; EP0110397A2; EP0144396A1; EP0149197A2; EP0149197B2; EP0164904A2; EP0164904B1; EP0179868A1; EP0191536A1; EP0191536B1; EP0197571A2; EP0197571B1; EP0200490A2; EP0200490B1; EP0201511A1; EP0201511B1; EP021085 IBM Patent Data
Target GABA Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392059 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392059 NIH Clinical Collection via PubChem
therap sedative MicroSource Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
Z50574-1-O Xenopus Sp. (cluster #1 Of 2), Other Other 2300 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
Z50574 Z50574 Xenopus Sp. 2300 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

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