| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4462424
Max Phase: Preclinical
Molecular Formula: C17H16O4
Molecular Weight: 284.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C
Standard InChI: InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
Standard InChI Key: JOWOJLYSOUYSCI-CMDGGOBGSA-N
Associated Targets(non-human)
Tyrosinase 438 Activities
Tyrosinase 3884 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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B16-F0 142 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 |
|---|
Properties
| Molecular Weight: 284.31 | Molecular Weight (Monoisotopic): 284.1049 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.95 |
References
| 1. Santi MD, Peralta MA, Puiatti M, Cabrera JL, Ortega MG.. (2019) Melanogenic inhibitory effects of Triangularin in B16F0 melanoma cells, in vitro and molecular docking studies., 27 (16): [PMID:31272835] [10.1016/j.bmc.2019.06.041] |
Source
Source(1):