| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 11th, 2004 | 11 | Yes |
Popular Name: Isatin Isatin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 84788-92-1 , 91-56-5 , [91-56-5]
1H-Indole-2,3-dione; 91-56-5; C11129; Isatin
2,3-dihydro-1H-indole-2,3-dione
| 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) | 0.83 | 1.99 | -9.71 | 1 | 3 | 0 | 50 | 147.133 | 0 | ↓ |
| Hi High (pH 8-9.5) | 1.29 | 0.03 | -46.23 | 0 | 3 | -1 | 53 | 146.125 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 193 - 195 | Enamine Building Blocks |
| MP | 193-195°(dec.) | Oakwood Chemical |
| MP | 193...195 | Enamine Building Blocks |
| mp | 199 - 200 | MolMall (formerly Molecular Diversity Preservation International) |
| ALOGPS_SOLUBILITY | 2.77e+00 g/l | DrugBank-experimental |
| Mp [°C] | 201 - 204 | Acros Organics |
| MP | 203 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98% | APIChem |
| UniProt Database Links | AK2E4_BOMMO; AKRC8_ARATH; ANF_CRODC; CASP3_HUMAN; CASP7_HUMAN; CPRC1_CANPA; CPRC2_CANPA; ILVB_ARATH | ChEBI |
| Melting_Point | ca 194? dec. | Alfa-Aesar |
| Melting_Point | ca 194° dec. | Alfa-Aesar |
| Patent Database Links | EP1125937; EP1429147; EP1649857; EP1736468; EP1762218; US2002166181; US2003140431; US2003145764; US2003182736; US2003192132; US2004016063; US2004116518; US2004147515; US2004147739; US2004200010; US2005005370; US2005014766; US2005015898; US2005054619; US20 | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 8380 | 0.65 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 7943 | 0.65 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 33 | 0.95 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 8380 | 0.65 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 3000 | 0.70 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Metabolism of serotonin | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle |
