| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 14th, 2005 | 11 | No |
Popular Name: Ethionamide Ethionamide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 536-33-4 , [536-33-4]
.alpha.-Ethyl-thioisonicotinamide
.alpha.-Ethylisonicotinic acid thioamide
.alpha.-Ethylisonicotinoylthioamide
.alpha.-Ethylisothionicotinamide
.alpha.-Ethylthioisonicotinamide
2-ethyl-4-aminothiocarbonylpyridine
2-ETHYL-4-PYRIDINECARBOTHIOAMIDE
2-Ethyl-4-thiocarbamoylpyridine
2-Ethylisonicotinic acid thioamide
2-ethylisonicotinic acid thiomide
2-Ethylpyridine-4-Carbothioamide
2-ethylthioisonicotinamide, Trecator SC, Amidazine
2-ethylthioisonicotinamide, Trecator SC, Amidazine, Ethionamide
4-Pyridinecarbothioamide, 2-ethyl-
5-22-02-00360 (Beilstein Handbook Reference)
536-33-4; CPD001370750; Ethionamide; SAM002554899
536-33-4; D00591; Ethionamide (JP16/USP/INN); Trecator-SC (TN)
536-33-4; Ethionamide; Prestwick_842
alpha-Ethylisonicotinic acid thioamide
alpha-Ethylisonicotinoylthioamide
alpha-Ethylisothionicotinamide
alpha-ethylt hioisonicotinamide
alpha-Ethylthioisonicotinamide
CPD001370750; Ethionamide; SAM002554899
Ethionamide [USAN:INN:BAN:JAN]
InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
| 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) | 1.46 | 3.39 | -12.08 | 2 | 2 | 0 | 39 | 166.249 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 1.46 | 3.72 | -44.66 | 3 | 2 | 1 | 40 | 167.257 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 162 | TCI |
| MP | 164° | Fluorochem |
| BP | 167 / 1 | TCI |
| ALOGPS_SOLUBILITY | 8.39e-01 g/l | DrugBank-approved |
| Purity | 96% | Fluorochem |
| Therapy | antibacterial (tuberculostatic) | SMDC Iconix |
| therap | antibacterial, tuberculostatic | MicroSource Spectrum |
| Target | Antifection | Selleck Chemicals |
| Patent Database Links | EP0839810; EP0942051; EP1884520; EP1911350; US2003105066; US2003207895; US2004072310; US2004235023; US2005038011; US2005096484; US2006004084; US2006058317; US2006116386; US2006160865; US2006194785; US2006286647; US2007196504; US2007219221; US2007231390; U | ChEBI |
| UniProt Database Links | ETHA_MYCBO; ETHA_MYCS2; ETHA_MYCTU; ETHR_MYCBO; ETHR_MYCS2; ETHR_MYCTU; ETK_ECO27; ETK_ECO57; ETK_ECOLI; ETP_ECO57; ETP_ECOLI; INHA_MYCBO; INHA_MYCS2; INHA_MYCTU; INIA_MYCTU; INIB_MYCTU; INIC_MYCTU; MY14_EISFO; STCE_ECO57 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : E-8339; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW POWDER | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: E-8339; SUPPLIER_COMMENTS: YELLOW POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50380-1-O | Mycobacterium Smegmatis (cluster #1 Of 4), Other | Other | 7660 | 0.65 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50380 | Z50380 | Mycobacterium Smegmatis | 6750 | 0.66 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.