| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2009 | 17 | No |
Popular Name: 9H-Imidazo[1,5,4-de]quinoxalin-9-one, 8-amino-4,5-dihydro-2-(methoxymethyl)- 9H-Imidazo[1,5,4-de]quinoxalin-9…
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CAS Number: 949197-47-1
| 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) | 0.06 | -0.42 | -14.67 | 2 | 6 | 0 | 83 | 232.243 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 0.06 | -0.56 | -57.78 | 3 | 6 | 1 | 84 | 233.251 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103205-1-O | A431 (cluster #1 Of 4), Other | Other | 3000 | 0.45 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 3000 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z103205 | Z103205 | A431 | 3000 | 0.45 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 3000 | 0.45 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.