| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 18th, 2009 | 27 | Yes |
Popular Name: 4-(4-fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one 4-(4-fluoro-3-(piperazine-1-carb…
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CAS Numbers: 1379676-55-7 , 763111-47-3
4-(4-Fluoro-3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H)-one 2,2,2-trifluoroacetate
| 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) | 1.74 | 6.23 | -69.53 | 3 | 6 | 1 | 83 | 367.404 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.19 | 2.91 | -64.09 | 1 | 6 | -1 | 81 | 365.388 | 3 | ↓ |
| Mid Mid (pH 6-8) | 1.74 | 4.94 | -25.5 | 2 | 6 | 0 | 78 | 366.396 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1-1-E | Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.43 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.43 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
