| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277300
Max Phase: Preclinical
Molecular Formula: C6H10O2
Molecular Weight: 114.14
Associated Items:
Representations
Canonical SMILES: CCC(O)/C=C/C=O
Standard InChI: InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+
Standard InChI Key: JYTUBIHWMKQZRB-ONEGZZNKSA-N
Associated Targets(Human)
Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 114.14 | Molecular Weight (Monoisotopic): 114.0681 | AlogP: 0.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.43 | Np Likeness Score: 2.50 |
References
| 1. Galbiati A, Zana A, Conti P.. (2020) Covalent inhibitors of GAPDH: From unspecific warheads to selective compounds., 207 [PMID:32898762] [10.1016/j.ejmech.2020.112740] |
Source
Source(1):