| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 4th, 2010 | 19 | No |
Popular Name: 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 2-(2-chloropyridin-4-yl)-4-methy…
Find On: PubMed — Wikipedia — Google
CAS Number: 1186661-99-3
| 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) | 3.04 | 6.47 | -9.01 | 0 | 4 | 0 | 52 | 272.691 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.37e-01 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 7000 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYSY_ENTFA | Q834R3 | Thymidylate Synthase, Entfa | 7000 | 0.38 | Binding ≤ 10μM |
