| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2005 | 18 | No |
Popular Name: 5-(2-Furyl)-3-thien-2-yl-4,5-dihydro-1h-pyrazole-1-carbothioamide 5-(2-Furyl)-3-thien-2-yl-4,5-dih…
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CAS Number: 394682-37-2
| 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) | 2.54 | -2.03 | -12.14 | 2 | 4 | 0 | 54 | 277.374 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-3-E | Monoamine Oxidase A (cluster #3 Of 8), Eukaryotic | Eukaryotes | 50 | 0.57 | Binding ≤ 10μM |
| AOFB-3-E | Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic | Eukaryotes | 20 | 0.60 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 50 | 0.57 | Binding ≤ 1μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 20 | 0.60 | Binding ≤ 1μM |
| AOFA_BOVIN | P21398 | Monoamine Oxidase A, Bovin | 50 | 0.57 | Binding ≤ 10μM |
| AOFB_BOVIN | P56560 | Monoamine Oxidase B, Bovin | 20 | 0.60 | 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 |
