| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 22 | Yes |
Popular Name: 2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride 2-(Dimethylamino)-N-(6-oxo-5,6-d…
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CAS Numbers: 344458-15-7 , 344458-19-1
| 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) | 2.13 | -0.77 | -51.13 | 3 | 5 | 1 | 66 | 296.35 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.34e-02 g/l | DrugBank-experimental |
| Target | PARP | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-2-E | Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 20 | 0.49 | Binding ≤ 10μM |
| PARP3-1-E | Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 700 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP3_HUMAN | Q9Y6F1 | Poly [ADP-ribose] Polymerase 3, Human | 700 | 0.39 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 110 | 0.44 | Binding ≤ 1μM |
| PARP3_HUMAN | Q9Y6F1 | Poly [ADP-ribose] Polymerase 3, Human | 700 | 0.39 | Binding ≤ 10μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 110 | 0.44 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
