| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4440593
Max Phase: Preclinical
Molecular Formula: C14H21N3S
Molecular Weight: 263.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC/C(=N\NC(N)=S)c1ccccc1
Standard InChI: InChI=1S/C14H21N3S/c1-2-3-4-8-11-13(16-17-14(15)18)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H3,15,17,18)/b16-13+
Standard InChI Key: FHSJGYQVDZLLOV-DTQAZKPQSA-N
Associated Targets(non-human)
Tyrosinase 438 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: 263.41 | Molecular Weight (Monoisotopic): 263.1456 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 2.72 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.34 | Np Likeness Score: -1.02 |
References
| 1. Hałdys K, Latajka R.. (2019) Thiosemicarbazones with tyrosinase inhibitory activity., 10 (3): [PMID:31015905] [10.1039/C9MD00005D] |
Source
Source(1):