| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 19th, 2008 | 18 | Yes |
Popular Name: ethyl 4-hydroxy-5-oxo-1-(2-thienylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate ethyl 4-hydroxy-5-oxo-1-(2-thien…
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CAS Numbers: 131436-78-7 , [131436-78-7]
Ethyl 4-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
Ethyl4-hydroxy-5-oxo-1-(2-thienylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
| 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) | 1.18 | 5.46 | -52.49 | 0 | 5 | -1 | 70 | 266.298 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.18 | 4.5 | -12.46 | 1 | 5 | 0 | 67 | 267.306 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 9.800000000000000e+001 - 1.000000000000000e+002 | KeyOrganics |
| melting_point | 98 - 100 | KeyOrganics |
| MP | 98-100° | Matrix Scientific |
| Purity | >95% | Matrix Scientific |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDR-1-E | Aldose Reductase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 380 | 0.50 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 380 | 0.50 | Binding ≤ 1μM |
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 380 | 0.50 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Pregnenolone biosynthesis |
No pre-computed analogs available. Try a structural similarity search.