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ID: ALA1091092
Max Phase: Preclinical
Molecular Formula: C14H26O
Molecular Weight: 210.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC/C=C/C(C)=O
Standard InChI: InChI=1S/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h12-13H,3-11H2,1-2H3/b13-12+
Standard InChI Key: OUSBBXGWDSZAHN-OUKQBFOZSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Corynebacterium ammoniagenes 75 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus mutans 2687 Activities
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Cutibacterium acnes 887 Activities
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Proteus vulgaris 5823 Activities
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Cyberlindnera jadinii 900 Activities
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Malassezia 23 Activities
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Penicillium chrysogenum 1593 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: 210.36 | Molecular Weight (Monoisotopic): 210.1984 | AlogP: 4.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.38 | Np Likeness Score: 1.25 |
References
| 1. Wood WF, Kubo A, Shaffer TB.. (2010) Antimicrobial activity of long-chain (E)-3-alken-2-ones., 20 (6): [PMID:20185306] [10.1016/j.bmcl.2010.02.016] |
Source
Source(1):