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PENTANAL
ID: ALA18602
Max Phase: Preclinical
Molecular Formula: C5H10O
Molecular Weight: 86.13
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Pentanal
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCC=O
Standard InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Standard InChI Key: HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Phenylethanolamine N-methyltransferase 752 Activities
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Myzus persicae 1112 Activities
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Brevicoryne brassicae 33 Activities
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Tetranychus urticae 2600 Activities
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Bemisia 11 Activities
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Frankliniella occidentalis 90 Activities
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Pseudococcus affinis 11 Activities
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Pseudococcus viburni 11 Activities
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Lactuca sativa 1092 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Listeria monocytogenes 2626 Activities
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Vibrio parahaemolyticus 473 Activities
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Salmonella typhimurium 15756 Activities
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Bacillus cereus 7522 Activities
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Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 86.13 | Molecular Weight (Monoisotopic): 86.0732 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| 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: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.37 | Np Likeness Score: 2.01 |
References
| 1. Vincek WC, Aldrich CS, Borchardt RT, Grunewald GL.. (1981) Importance of the aromatic ring in adrenergic amines. 5. Nonaromatic analogues of phenylethanolamine as inhibitors of phenylethanolamine N-methyltransferase: role of hydrophobic and steric interactions., 24 (1): [PMID:7205880] [10.1021/jm00133a003] |
| 2. PubChem BioAssay data set, |
| 3. Kim YS, Shin DH.. (2004) Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities., 52 (4): [PMID:14969531] [10.1021/jf034936d] |
| 4. Hammond DG, Rangel S, Kubo I.. (2000) Volatile aldehydes are promising broad-spectrum postharvest insecticides., 48 (9): [PMID:10995371] [10.1021/jf000233+] |
| 5. PubChem BioAssay data set, |
Source
Source(2):