| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983018
Max Phase: Preclinical
Molecular Formula: C12H11NO2
Molecular Weight: 201.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Cc2cccnc2)c(O)c1
Standard InChI: InChI=1S/C12H11NO2/c14-11-4-3-10(12(15)7-11)6-9-2-1-5-13-8-9/h1-5,7-8,14-15H,6H2
Standard InChI Key: ZWKHYPPKPLXBIY-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: 201.22 | Molecular Weight (Monoisotopic): 201.0790 | AlogP: 2.08 | #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: 9.35 | CX Basic pKa: 5.39 | CX LogP: 2.24 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: 0.32 |
References
| 1. (2016) Heterocyclic resorcinol derivatives, preparation of same and cosmetic uses thereof, |
Source
Source(1):