| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593432
Max Phase: Preclinical
Molecular Formula: C13H19N3S
Molecular Weight: 249.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC/C(=N\NC(N)=S)c1ccccc1
Standard InChI: InChI=1S/C13H19N3S/c1-2-3-5-10-12(15-16-13(14)17)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H3,14,16,17)/b15-12+
Standard InChI Key: JDUCHZITNJKBHX-NTCAYCPXSA-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: 249.38 | Molecular Weight (Monoisotopic): 249.1300 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| 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: 2.69 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.35 | Np Likeness Score: -1.14 |
References
| 1. Hałdys K, Latajka R.. (2019) Thiosemicarbazones with tyrosinase inhibitory activity., 10 (3): [PMID:31015905] [10.1039/C9MD00005D] |
Source
Source(1):