| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5073719
Max Phase: Preclinical
Molecular Formula: C13H10O4
Molecular Weight: 230.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC1=CC(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C13H10O4/c14-11-7-8(5-6-12(15)16)13(17)10-4-2-1-3-9(10)11/h1-4,7H,5-6H2,(H,15,16)
Standard InChI Key: SRGDDNIKFJKGLD-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: 230.22 | Molecular Weight (Monoisotopic): 230.0579 | AlogP: 1.86 | #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: 3.73 | CX Basic pKa: | CX LogP: 1.46 | CX LogD: -1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: 1.30 |
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):