| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 9th, 2004 | 13 | Yes |
Popular Name: (1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride (1-phenylpropan-2-yl)(prop-2-yn-…
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CAS Numbers: 18913-84-3 , 2588-96-7
| 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) | 2.39 | 7.1 | -35.19 | 2 | 1 | 1 | 17 | 174.267 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.39 | 5.89 | -3.16 | 1 | 1 | 0 | 12 | 173.259 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 179 - 181 | Enamine Building Blocks |
| MP | 179...181 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFB-1-E | Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic | Eukaryotes | 320 | 0.70 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 320 | 0.70 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 320 | 0.70 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
