ID: ALA448058

Max Phase: Preclinical

Molecular Formula: C8H14O

Molecular Weight: 126.20

Molecule Type: Small molecule

Representations

Synonyms (1): (E)-2-Octenal
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCC/C=C/C=O

Standard InChI:  InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

Standard InChI Key:  LVBXEMGDVWVTGY-VOTSOKGWSA-N

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

Properties

Molecular Weight: 126.20

Molecular Weight (Monoisotopic): 126.1045

AlogP: 2.32

#Rotatable Bonds: 5

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: 2.54

CX LogD: 2.54

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.31

Np Likeness Score: 2.36

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. Caboni P, Ntalli NG, Aissani N, Cavoski I, Angioni A..  (2012)  Nematicidal activity of (E,E)-2,4-decadienal and (E)-2-decenal from Ailanthus altissima against Meloidogyne javanica.,  60  (4): [PMID:22224661] [10.1021/jf2044586]

4. Jackson PA, Widen JC, Harki DA, Brummond KM..  (2017)  Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions.,  60  (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788]

5. 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):

• Scientific Literature