| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5083449
Max Phase: Preclinical
Molecular Formula: C16H16O4
Molecular Weight: 272.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(C)(C)CC(=O)O)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C16H16O4/c1-9-13(16(2,3)8-12(17)18)15(20)11-7-5-4-6-10(11)14(9)19/h4-7H,8H2,1-3H3,(H,17,18)
Standard InChI Key: XBDYTHJQERRYCR-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: 272.30 | Molecular Weight (Monoisotopic): 272.1049 | AlogP: 2.88 | #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: 3.99 | CX Basic pKa: | CX LogP: 2.44 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: 0.37 |
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):