| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1743218
Max Phase: Preclinical
Molecular Formula: C9H9NO4
Molecular Weight: 195.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Dopa O-Quinone
Synonyms from Alternative Forms(1):
Canonical SMILES: NC(CC1=CC(=O)C(=O)C=C1)C(=O)O
Standard InChI: InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)
Standard InChI Key: AHMIDUVKSGCHAU-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione S-transferase Mu 2 77 Activities
Molecule Features
| Natural Product: Yes | 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: 195.17 | Molecular Weight (Monoisotopic): 195.0532 | AlogP: -0.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.46 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.87 | CX Basic pKa: 9.06 | CX LogP: -2.10 | CX LogD: -2.11 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.46 | Np Likeness Score: 1.31 |
References
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
Source
Source(1):