| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 16 | No |
Popular Name: amino((1-aza-2-(3-(trifluoromethyl)phenyl)vinyl)amino)methane-1-thione amino((1-aza-2-(3-(trifluorometh…
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CAS Number: 264148-89-2
2-{[3-(trifluoromethyl)phenyl]methylene}hydrazine-1-carbothioamide
| 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) | 2.75 | 5.46 | -12.02 | 3 | 3 | 0 | 50 | 247.245 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYSP-2-E | Cruzipain (cluster #2 Of 4), Eukaryotic | Eukaryotes | 480 | 0.55 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYSP_TRYCR | P25779 | Cruzipain, Trycr | 480 | 0.55 | Binding ≤ 1μM |
| CYSP_TRYCR | P25779 | Cruzipain, Trycr | 480 | 0.55 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.