| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3894834
Max Phase: Preclinical
Molecular Formula: C13H13NO2
Molecular Weight: 215.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1cccnc1)c1ccc(O)cc1O
Standard InChI: InChI=1S/C13H13NO2/c1-9(10-3-2-6-14-8-10)12-5-4-11(15)7-13(12)16/h2-9,15-16H,1H3
Standard InChI Key: NTFSNAYILIHCJN-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: 215.25 | Molecular Weight (Monoisotopic): 215.0946 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 5.34 | CX LogP: 2.53 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: 0.14 |
References
| 1. (2016) Heterocyclic resorcinol derivatives, preparation of same and cosmetic uses thereof, |
Source
Source(1):