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ID: ALA3273384
Max Phase: Preclinical
Molecular Formula: C7H12O2
Molecular Weight: 128.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C(=O)OCCC
Standard InChI: InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
Standard InChI Key: ZHDCHCTZRODSEN-HWKANZROSA-N
Associated Targets(non-human)
Candida albicans 78123 Activities
Aspergillus niger 16508 Activities
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Mucor mucedo 338 Activities
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Trichophyton mentagrophytes 4846 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 128.17 | Molecular Weight (Monoisotopic): 128.0837 | AlogP: 1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.43 | Np Likeness Score: 0.62 |
References
| 1. Gershon H, Shanks L, Gawiak DE.. (1976) Antifungal activity of 4-substituted crotonic acid esters., 19 (8): [PMID:787525] [10.1021/jm00230a019] |
Source
Source(1):