| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3965042
Max Phase: Preclinical
Molecular Formula: C12H12O2S
Molecular Weight: 220.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccsc1)c1ccc(O)cc1O
Standard InChI: InChI=1S/C12H12O2S/c1-8(9-4-5-15-7-9)11-3-2-10(13)6-12(11)14/h2-8,13-14H,1H3
Standard InChI Key: KTLHIVVOBPWRRH-UHFFFAOYSA-N
Associated Targets(non-human)
PPO1 Polyphenol oxidase 1 (11 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 220.29 | Molecular Weight (Monoisotopic): 220.0558 | AlogP: 3.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.52 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -0.35 |
References
| 1. (2016) Heterocyclic resorcinol derivatives, preparation of same and cosmetic uses thereof, |
Source
Source(1):