| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779410
Max Phase: Preclinical
Molecular Formula: C26H35N5O3
Molecular Weight: 465.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(CC(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccccc2N2CCCC2)cc1
Standard InChI: InChI=1S/C26H35N5O3/c1-30(2)21-11-9-19(10-12-21)17-25(33)29-22(13-14-24(27)32)26(34)28-18-20-7-3-4-8-23(20)31-15-5-6-16-31/h3-4,7-12,22H,5-6,13-18H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33)/t22-/m0/s1
Standard InChI Key: MNGJVLSKLLUXGS-QFIPXVFZSA-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: 465.60 | Molecular Weight (Monoisotopic): 465.2740 | AlogP: 1.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 5.00 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.14 |
References
| 1. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D.. (2021) Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1., 12 (3.0): [PMID:34041485] [10.1039/D0MD00310G] |
Source
Source(1):