| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757912
Max Phase: Preclinical
Molecular Formula: C15H14O8
Molecular Weight: 322.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OC1=C(O)C(=O)O[C@@H]1[C@H](O)CO
Standard InChI: InChI=1S/C15H14O8/c16-7-10(18)13-14(12(20)15(21)23-13)22-11(19)6-3-8-1-4-9(17)5-2-8/h1-6,10,13,16-18,20H,7H2/b6-3+/t10-,13-/m1/s1
Standard InChI Key: HNGFKWAEPXKHLZ-UBYARMNVSA-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: 322.27 | Molecular Weight (Monoisotopic): 322.0689 | AlogP: 0.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.34 | CX Basic pKa: | CX LogP: 0.29 | CX LogD: -0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: 1.33 |
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):