| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 3rd, 2009 | 15 | Yes |
Popular Name: N-methyl-N-[(1R)-1-methyl-2-phenyl-ethyl]buta-2,3-dien-1-amine N-methyl-N-[(1R)-1-methyl-2-phen…
| 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) | 3.05 | 9.61 | -35.36 | 1 | 1 | 1 | 4 | 202.321 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.05 | 7.28 | -2.37 | 0 | 1 | 0 | 3 | 201.313 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-1-E | Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic | Eukaryotes | 800 | 0.57 | Binding ≤ 10μM |
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 800 | 0.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 800 | 0.57 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 800 | 0.57 | Binding ≤ 1μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 4700 | 0.50 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 4700 | 0.50 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
