| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 3rd, 2009 | 18 | Yes |
Popular Name: N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-buta-2,3-dien-1-amine N-[3-(2,4-dichlorophenoxy)propyl…
| 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) | 4.16 | 10.01 | -41.18 | 1 | 2 | 1 | 14 | 287.21 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.16 | 7.6 | -4.69 | 0 | 2 | 0 | 12 | 286.202 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-6-E | Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic | Eukaryotes | 4600 | 0.42 | Binding ≤ 10μM |
| AOFB-6-E | Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic | Eukaryotes | 4600 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 4 | 0.65 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 4 | 0.65 | Binding ≤ 1μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 4 | 0.65 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 4 | 0.65 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
