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ID: ALA3273399
Max Phase: Preclinical
Molecular Formula: C9H15IO2
Molecular Weight: 282.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)/C=C/CI
Standard InChI: InChI=1S/C9H15IO2/c1-2-3-4-8-12-9(11)6-5-7-10/h5-6H,2-4,7-8H2,1H3/b6-5+
Standard InChI Key: YNROQLXSPGMYKM-AATRIKPKSA-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: 282.12 | Molecular Weight (Monoisotopic): 282.0117 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| 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: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.25 | Np Likeness Score: 0.61 |
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):