| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763438
Max Phase: Preclinical
Molecular Formula: C14H16N2O3S
Molecular Weight: 292.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)Nc1nc(-c2ccc(O)cc2O)cs1
Standard InChI: InChI=1S/C14H16N2O3S/c1-14(2,3)12(19)16-13-15-10(7-20-13)9-5-4-8(17)6-11(9)18/h4-7,17-18H,1-3H3,(H,15,16,19)
Standard InChI Key: BRZJGUCWMYTOQH-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosinase 717 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 292.36 | Molecular Weight (Monoisotopic): 292.0882 | AlogP: 3.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.09 |
References
| 1. Roulier B,Pérès B,Haudecoeur R. (2020) Advances in the Design of Genuine Human Tyrosinase Inhibitors for Targeting Melanogenesis and Related Pigmentations., 63 (22.0): [PMID:32787103] [10.1021/acs.jmedchem.0c00994] |
Source
Source(1):