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ID: ALA454759
Max Phase: Preclinical
Molecular Formula: C7H12O
Molecular Weight: 112.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (E)-2-Heptenal
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCC/C=C/C=O
Standard InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Standard InChI Key: NDFKTBCGKNOHPJ-AATRIKPKSA-N
Associated Targets(non-human)
Corynebacterium ammoniagenes 75 Activities
Staphylococcus aureus 210822 Activities
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Streptococcus mutans 2687 Activities
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Cutibacterium acnes 887 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella aerogenes 4963 Activities
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Proteus vulgaris 5823 Activities
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Bacillus subtilis 32866 Activities
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Saccharomyces cerevisiae 19171 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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Bursaphelenchus xylophilus 372 Activities
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HTH-type transcriptional regulator LuxR 29 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: 112.17 | Molecular Weight (Monoisotopic): 112.0888 | AlogP: 1.93 | #Rotatable Bonds: 4 |
| 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: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.31 | Np Likeness Score: 2.56 |
References
| 1. Kubo A, Kubo I. (1995) Antimicrobial Agents from Tanacetum balsamita, 58 (10): [10.1021/np50124a013] |
| 2. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK.. (2010) Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus)., 58 (3): [PMID:20055406] [10.1021/jf902575f] |
| 3. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
Source
Source(1):