| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 7th, 2010 | 20 | Yes |
Popular Name: 7-[(Pyrrolidin-1-yl)methyl]pyrrolo[1,2-a]quinoxalin-4(5H)-one 7-[(Pyrrolidin-1-yl)methyl]pyrro…
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CAS Number: 1036725-92-4
| 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) | 1.81 | 8.03 | -50.7 | 2 | 4 | 1 | 42 | 268.34 | 2 | ↓ |
| Lo Low (pH 4.5-6) | -2.11 | 7.59 | -92.4 | 2 | 4 | 2 | 41 | 269.348 | 2 | ↓ |
| 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 | 6 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.58 | Binding ≤ 1μM |
| PARP1_HUMAN | P09874 | Poly [ADP-ribose] Polymerase-1, Human | 5 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Downregulation of SMAD2/3:SMAD4 transcriptional activity |
