| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792744
Max Phase: Preclinical
Molecular Formula: C17H14N2O4S
Molecular Weight: 342.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccc(O)cc2O)cs1)c1ccc(CO)cc1
Standard InChI: InChI=1S/C17H14N2O4S/c20-8-10-1-3-11(4-2-10)16(23)19-17-18-14(9-24-17)13-6-5-12(21)7-15(13)22/h1-7,9,20-22H,8H2,(H,18,19,23)
Standard InChI Key: VFSMHHKHPYWSIO-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: 342.38 | Molecular Weight (Monoisotopic): 342.0674 | AlogP: 2.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.91 |
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):