ID: ALA2252748
Chembl Id: CHEMBL2252748
Cas Number: 1577-28-2
PubChem CID: 12467038
Max Phase: Preclinical
Molecular Formula: C6H10O2
Molecular Weight: 114.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C=C\C(=O)O
Standard InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-
Standard InChI Key: NIONDZDPPYHYKY-PLNGDYQASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 114.14 | Molecular Weight (Monoisotopic): 114.0681 | AlogP: 1.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.93 | CX Basic pKa: ┄ | CX LogP: 1.81 | CX LogD: -0.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.56 | Np Likeness Score: 1.55 |
| 1. Fujita K, Kubo I.. (2005) Naturally occurring antifungal agents against Zygosaccharomyces bailii and their synergism., 53 (13): [PMID:15969495] [10.1021/jf0500987] |
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