| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2005 | 13 | No |
Popular Name: 2-Mercapto-3-methyl-3H-quinazolin-4-one 2-Mercapto-3-methyl-3H-quinazoli…
Find On: PubMed — Wikipedia — Google
CAS Number: 1705-09-5
2-Mercapto-3-methylquinazolin-4(3H)-one
3-methyl-2(1H)-thioxo-4(3H)-quinazolinone
3-methyl-2-sulfanylquinazolin-4(3H)-one
3-Methyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one
| 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) | 1.04 | 5.33 | -11.94 | 1 | 3 | 0 | 38 | 192.243 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.77 | 4.9 | -38.37 | 0 | 3 | -1 | 35 | 191.235 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mp | 100 | MolMall (formerly Molecular Diversity Preservation International) |
| MP | 265 - 267 | Enamine Building Blocks |
| MP | 265...267 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 3420 | 0.59 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 3420 | 0.59 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.