| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 18 | Yes |
Popular Name: Etomidate Etomidate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 15301-65-2 , 33125-97-2 , 53188-20-8 , [33125-97-2] , [53188-20-8]
(+)-Ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate
(R)-(+)-1-(alpha-Methylbenzyl)imidazole-5-carboxylic acid ethyl ester
(R)-1-(1-PHENYLETHYL)-1H-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)-5-ethoxycarbonylimidazole
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
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; Amidate (TN); D00548; Etomidate (USAN/INN)
Absele; CPD000010931; Etomidate; SAM002548930
CPD000010931; Etomidate; SAM002548930
CPD000466277; 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]
ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
ethyl 3-(1-phenylethyl)imidazole-4-carboxylate
etomidate; etomidato; etomidatum
Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, ethyl ester, (R)-(+)-
| 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 | 9.09 | -7.82 | 0 | 4 | 0 | 44 | 244.294 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.40 | 9.59 | -36.35 | 1 | 4 | 1 | 45 | 245.302 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | . | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 4.77e-01 g/l | DrugBank-approved |
| 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 |
| Purity | 95+% | Matrix Scientific |
| mechanism | Binds at a distinct binding site associated with a Cl- ionopore at the GABA(A) receptor, increasing the duration of time for which the Cl- ionopore is open. | IBScreen Bioactives |
| Target | GABA Receptor | Selleck Chemicals |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392059 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1471 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392059 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1471 | NIH Clinical Collection via PubChem |
| Therapy | sedative | SMDC Pharmakon |
| biological_use | Short acting intravenous anaesthetic agent used for the induction of general anaesthesia and for sedation for short procedures such as reduction of dislocated joints and cardioversion. | IBScreen Bioactives |
| mechanism | The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged. | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-1-E | Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.70 | Binding ≤ 10μM |
| C11B2-2-E | Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.68 | Binding ≤ 10μM |
| 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 |
| GBRA1-1-E | GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2500 | 0.44 | Functional ≤ 10μM |
| GBRB2-1-E | GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.44 | Functional ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2500 | 0.44 | Functional ≤ 10μM |
| Z50574-1-O | Xenopus Sp. (cluster #1 Of 2), Other | Other | 2300 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 0.5 | 0.72 | Binding ≤ 1μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 0.1 | 0.78 | Binding ≤ 1μM |
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 0.5 | 0.72 | Binding ≤ 10μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 0.1 | 0.78 | Binding ≤ 10μM |
| 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 |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 1200 | 0.46 | Functional ≤ 10μM |
| GBRB2_HUMAN | P47870 | GABA Receptor Beta-2 Subunit, Human | 1200 | 0.46 | Functional ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 1200 | 0.46 | Functional ≤ 10μM |
| Z50574 | Z50574 | Xenopus Sp. | 2300 | 0.44 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| GABA A receptor activation | |
| Glucocorticoid biosynthesis | |
| Ligand-gated ion channel transport | |
| Mineralocorticoid biosynthesis |
