| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757374
Max Phase: Preclinical
Molecular Formula: C16H18N2O3S
Molecular Weight: 318.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(-c2ccc(O)cc2O)cs1)C1CCCCC1
Standard InChI: InChI=1S/C16H18N2O3S/c19-11-6-7-12(14(20)8-11)13-9-22-16(17-13)18-15(21)10-4-2-1-3-5-10/h6-10,19-20H,1-5H2,(H,17,18,21)
Standard InChI Key: NCEWTGCKXFLYQP-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: 318.40 | Molecular Weight (Monoisotopic): 318.1038 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| 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: 7.81 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.25 |
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):