| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 31st, 2010 | 24 | No |
Popular Name: 1-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one 1-[(3S)-3-(4-chlorophenyl)-5-(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) | 4.50 | 9.93 | -9.16 | 0 | 4 | 0 | 42 | 342.826 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-2-E | Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic | Eukaryotes | 832 | 0.35 | Binding ≤ 10μM |
| AOFB-2-E | Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic | Eukaryotes | 851 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 831.763771 | 0.35 | Binding ≤ 1μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 851.138038 | 0.35 | Binding ≤ 1μM |
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 831.763771 | 0.35 | Binding ≤ 10μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 851.138038 | 0.35 | 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 |
