| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076868
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)O)C1=CC(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H14O4/c1-15(2,8-13(17)18)11-7-12(16)9-5-3-4-6-10(9)14(11)19/h3-7H,8H2,1-2H3,(H,17,18)
Standard InChI Key: HKKSHBDPWFKKBF-UHFFFAOYSA-N
Associated Targets(Human)
Quinone reductase 1 1746 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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.91 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: -1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: 0.62 |
References
| 1. Gong Q, Yang F, Hu J, Li T, Wang P, Li X, Zhang X.. (2021) Rational designed highly sensitive NQO1-activated near-infrared fluorescent probe combined with NQO1 substrates in vivo: An innovative strategy for NQO1-overexpressing cancer theranostics., 224 [PMID:34303080] [10.1016/j.ejmech.2021.113707] |
Source
Source(1):