| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4086260
Max Phase: Preclinical
Molecular Formula: C13H8O4S
Molecular Weight: 260.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(O)cc(O)c2cc1-c1ccsc1
Standard InChI: InChI=1S/C13H8O4S/c14-8-3-11(15)10-5-9(7-1-2-18-6-7)13(16)17-12(10)4-8/h1-6,14-15H
Standard InChI Key: JVOVELGNMRAGPG-UHFFFAOYSA-N
Associated Targets(non-human)
Tyrosinase 438 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 260.27 | Molecular Weight (Monoisotopic): 260.0143 | AlogP: 2.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.20 | CX Basic pKa: | CX LogP: 2.62 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.24 |
References
| 1. Pintus F, Matos MJ, Vilar S, Hripcsak G, Varela C, Uriarte E, Santana L, Borges F, Medda R, Di Petrillo A, Era B, Fais A.. (2017) New insights into highly potent tyrosinase inhibitors based on 3-heteroarylcoumarins: Anti-melanogenesis and antioxidant activities, and computational molecular modeling studies., 25 (5): [PMID:28189394] [10.1016/j.bmc.2017.01.037] |
Source
Source(1):