| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 19 | No |
Popular Name: 4-(4-Benzyloxyphenyl)-3-thiosemicarbazide 4-(4-Benzyloxyphenyl)-3-thiosemi…
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CAS Numbers: 206559-37-7 , [206559-37-7]
| 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) | 1.55 | 6.61 | -12.78 | 4 | 4 | 0 | 59 | 273.361 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 165-168° (dec) | Matrix Scientific |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5200 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 2000 | 0.42 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.