| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161625
Max Phase: Preclinical
Molecular Formula: C12H10O4
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCc1cccc(C(=O)O)c1OC(C)=O
Standard InChI: InChI=1S/C12H10O4/c1-3-5-9-6-4-7-10(12(14)15)11(9)16-8(2)13/h1,4,6-7H,5H2,2H3,(H,14,15)
Standard InChI Key: WSTAJRBIKYXDPN-UHFFFAOYSA-N
Associated Targets(non-human)
Glutathione reductase 26 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: 218.21 | Molecular Weight (Monoisotopic): 218.0579 | AlogP: 1.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: -1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.47 | Np Likeness Score: 0.12 |
References
| 1. Ott I, Schmidt K, Kircher B, Schumacher P, Wiglenda T, Gust R.. (2005) Antitumor-active cobalt-alkyne complexes derived from acetylsalicylic acid: studies on the mode of drug action., 48 (2): [PMID:15658875] [10.1021/jm049326z] |
Source
Source(1):