| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 9th, 2009 | 22 | No |
Popular Name: 4-(4-methoxyphenyl)-N-[[(2S)-2-methylcyclohexylidene]amino]thiazol-2-amine 4-(4-methoxyphenyl)-N-[[(2S)-2-m…
| 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) | 5.58 | 9.48 | -9.47 | 1 | 4 | 0 | 50 | 315.442 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.65 | 9.67 | -26.42 | 2 | 4 | 1 | 48 | 316.45 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 5.58 | 9.63 | -28.6 | 2 | 4 | 1 | 51 | 316.45 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2760 | 0.35 | Binding ≤ 10μM |
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2762 | 0.35 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2370 | 0.36 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2373 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 2760 | 0.35 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 2370 | 0.36 | 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 |
