| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 19 | No |
Popular Name: Ethacrynic acid Ethacrynic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 17335-87-4 , 58-54-8 , 6500-81-8 , [58-54-8]
(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid
(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid
(2,3-Dichloro-4-[2-methylenebutyryl]phenoxy)acetic acid
(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid
2,3-Dichloro-4(2-methylene- butyryl)phenoxy] acetic acid
2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid
2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid
2,3-Dichloro-4-(2-methylenebutyryl)phenoxyacetic acid
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
58-54-8; D00313; Etacrynic acid (JP16/INN); Ethacrynic acid (USP)
58-54-8; Ethacrynic acid; Prestwick_671
6500-81-8 (hydrochloride salt)
6500-81-8; D04079; Ethacrynate sodium (USP)
Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-
Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-
Acetic acid, [2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]-
Acetic acid, [2,3-dichloro-4-(2-methylenebutyryl)phenoxy]-
Acide etacrynique [INN-French]
acide etacrynique; acido etacrinico; acidum etacrynicum; etacrynic acid
Acido etacrinico [INN-Spanish]
Acidum etacrynicum [INN-Latin]
CPD000058600; ETHACRYNIC ACID; SAM002264611
Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova
Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech]
Methylenebutyryl phenoxyacetic acid
Methylenebutyrylphenoxyacetic acid
N-ALPHA-CARBOBENZOXY-L-ASPARTIC ACID ALPHA-T-BUTYL
N-ALPHA-CARBOBENZOXY-L-ASPARTIC ACID ALPHA-T-BUTYL ESTER DICYCLOHEXYLAMMONIUM SALT
[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid
[2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid
[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid
[2,3-Dichloro-4-(2-methylenebutyryl)phenoxy]acetic acid
[2,3-Dichloro-4-(2-Methylenebutyryl)Phenoxy]AceticAcid
| 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) | 3.44 | 8.56 | -45.9 | 0 | 4 | -1 | 66 | 302.133 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.94e-02 g/l | DrugBank-approved |
| MP | 125 | TCI |
| Therapy | diuretic | SMDC Iconix |
| Patent Database Links | EP0795327; EP1378247; EP1428531; EP1457490; EP1634607; EP1717226; EP1844774; EP1932529; GB2264710; US2002115655; US2005004038; US2005059655; US2005090513; US2006148852; US2007191371; US2007197491; US2007203155; US2007207222; US2007238672; US2007244130; US | ChEBI |
| UniProt Database Links | GSTA_ECOLI; GSTP1_XENLA; GSTT2_RAT; GSTZ_WHEAT; GST_ASADI; GST_PLAFA; HPGDS_CHICK; MAAI_HUMAN; MAAI_MOUSE; MAAI_RAT | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : E-7807 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: E-7807 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GSTA1-1-E | Glutathione S-transferase A1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.39 | Binding ≤ 10μM |
| GSTP1-1-E | Glutathione S-transferase Pi (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.40 | Binding ≤ 10μM |
| Z50418-1-O | Trypanosoma Brucei (cluster #1 Of 3), Other | Other | 3300 | 0.40 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GSTA1_HUMAN | P08263 | Glutathione S-transferase A1, Human | 5000 | 0.39 | Binding ≤ 10μM |
| GSTP1_HUMAN | P09211 | Glutathione S-transferase Pi, Human | 3400 | 0.40 | Binding ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 3300 | 0.40 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Detoxification of Reactive Oxygen Species | |
| Glutathione conjugation |
No pre-computed analogs available. Try a structural similarity search.