| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286802
Max Phase: Preclinical
Molecular Formula: C25H33N3O
Molecular Weight: 391.56
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CCCN2CCN(C/C=C/c3ccccc3)CC2)c(C)c1
Standard InChI: InChI=1S/C25H33N3O/c1-21-12-13-24(22(2)20-21)26-25(29)11-7-15-28-18-16-27(17-19-28)14-6-10-23-8-4-3-5-9-23/h3-6,8-10,12-13,20H,7,11,14-19H2,1-2H3,(H,26,29)/b10-6+
Standard InChI Key: KKOYZCLZCIGWSI-UXBLZVDNSA-N
Associated Targets(non-human)
PPO2 Tyrosinase (3884 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 391.56 | Molecular Weight (Monoisotopic): 391.2624 | AlogP: 4.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 4.84 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.37 |
References
| 1. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G.. (2021) Recent advances in the design and discovery of synthetic tyrosinase inhibitors., 224 [PMID:34365131] [10.1016/j.ejmech.2021.113744] |
Source
Source(1):