ID: ALA584805
Chembl Id: CHEMBL584805
Max Phase: Preclinical
Molecular Formula: C4H4N2O2S
Molecular Weight: 144.15
Molecule Type: Small molecule
Associated Items:
Synonyms: Thiobarbituric
Canonical SMILES: O=C1CC(=O)NC(=S)N1
Standard InChI: InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Standard InChI Key: RVBUGGBMJDPOST-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 144.15 | Molecular Weight (Monoisotopic): 143.9993 | AlogP: -1.09 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 58.20 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.23 | CX Basic pKa: ┄ | CX LogP: -0.38 | CX LogD: -2.50 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.34 | Np Likeness Score: -0.83 |
| 1. Yan Q, Cao R, Yi W, Chen Z, Wen H, Ma L, Song H.. (2009) Inhibitory effects of 5-benzylidene barbiturate derivatives on mushroom tyrosinase and their antibacterial activities., 44 (10): [PMID:19552984] [10.1016/j.ejmech.2009.05.023] |
| 2. Chen Z, Cai D, Mou D, Yan Q, Sun Y, Pan W, Wan Y, Song H, Yi W.. (2014) Design, synthesis and biological evaluation of hydroxy- or methoxy-substituted 5-benzylidene(thio) barbiturates as novel tyrosinase inhibitors., 22 (13): [PMID:24857777] [10.1016/j.bmc.2014.04.060] |
| 3. (2015) Bitter taste receptors, |
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