| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 14 | No |
Popular Name: 5-Nitroisatin 5-Nitroisatin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 611-09-6 , 9/6/611 , [611-09-6]
| 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) | 0.77 | 2.66 | -12.61 | 1 | 6 | 0 | 96 | 192.13 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 249 - 251 | Enamine Building Blocks |
| MP | 249...251 | Enamine Building Blocks |
| Mp [°C] | 251 | Acros Organics |
| MP | 255 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Melting_Point | ca 252? dec. | Alfa-Aesar |
| Melting_Point | ca 252° dec. | Alfa-Aesar |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H341: Suspected of causing genetic defects | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P281: Use personal protective equipment as required | Acros Organics |
| P phrase | P281: Use personal protective equipment as required; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R68: Possible risks of irreversible effects. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3-1-E | Caspase-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.60 | Binding ≤ 10μM |
| P90584-2-E | Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5900 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CASP3_HUMAN | P42574 | Caspase-3, Human | 1000 | 0.60 | Binding ≤ 1μM |
| CASP3_HUMAN | P42574 | Caspase-3, Human | 1000 | 0.60 | Binding ≤ 10μM |
| P90584_PLAFA | P90584 | Protein Kinase Pfmrk, Plafa | 5900 | 0.52 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of caspases through apoptosome-mediated cleavage | |
| Activation of DNA fragmentation factor | |
| Apoptotic cleavage of cell adhesion proteins | |
| Apoptotic cleavage of cellular proteins | |
| Caspase-mediated cleavage of cytoskeletal proteins | |
| Degradation of the extracellular matrix | |
| NADE modulates death signalling | |
| Role of DCC in regulating apoptosis | |
| Signaling by Hippo | |
| SMAC binds to IAPs | |
| SMAC-mediated dissociation of IAP:caspase complexes | |
| Stimulation of the cell death response by PAK-2p34 |
