| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4475422
Max Phase: Preclinical
Molecular Formula: C25H17F2NO3
Molecular Weight: 417.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1
Standard InChI: InChI=1S/C25H17F2NO3/c26-22-12-9-19(14-23(22)27)24-15-21(31-28-24)16-30-20-10-7-18(8-11-20)25(29)13-6-17-4-2-1-3-5-17/h1-15H,16H2/b13-6+
Standard InChI Key: BXIZOAFMLBBSBY-AWNIVKPZSA-N
Associated Targets(non-human)
Tyrosinase 438 Activities
B16-F10 4610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tyrosinase 3884 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 417.41 | Molecular Weight (Monoisotopic): 417.1176 | AlogP: 6.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -1.33 |
References
| 1. Niu C, Yin L, Nie LF, Dou J, Zhao JY, Li G, Aisa HA.. (2016) Synthesis and bioactivity of novel isoxazole chalcone derivatives on tyrosinase and melanin synthesis in murine B16 cells for the treatment of vitiligo., 24 (21): [PMID:27622747] [10.1016/j.bmc.2016.08.066] |
Source
Source(1):