| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794995
Max Phase: Preclinical
Molecular Formula: C9H13NO2
Molecular Weight: 167.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCn1cc(O)c(=O)cc1C
Standard InChI: InChI=1S/C9H13NO2/c1-3-4-10-6-9(12)8(11)5-7(10)2/h5-6,12H,3-4H2,1-2H3
Standard InChI Key: HFSMPGFXXRFCOA-UHFFFAOYSA-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: 167.21 | Molecular Weight (Monoisotopic): 167.0946 | AlogP: 1.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.72 | Np Likeness Score: -0.45 |
References
| 1. Roulier B,Pérès B,Haudecoeur R. (2020) Advances in the Design of Genuine Human Tyrosinase Inhibitors for Targeting Melanogenesis and Related Pigmentations., 63 (22.0): [PMID:32787103] [10.1021/acs.jmedchem.0c00994] |
Source
Source(1):