ID: ALA18104

Max Phase: Preclinical

Molecular Formula: C7H14O

Molecular Weight: 114.19

Molecule Type: Small molecule

Representations

Synonyms (2): Heptaldehyde | Heptanal
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCCCCC=O

Standard InChI:  InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

Standard InChI Key:  FXHGMKSSBGDXIY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 114.19

Molecular Weight (Monoisotopic): 114.1045

AlogP: 2.16

#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: 2.10

CX LogD: 2.10

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.40

Np Likeness Score: 1.73

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. Vincent F, Nguyen MT, Emerling DE, Kelly MG, Duncton MA..  (2009)  Mining biologically-active molecules for inhibitors of fatty acid amide hydrolase (FAAH): identification of phenmedipham and amperozide as FAAH inhibitors.,  19  (23): [PMID:19850474] [10.1016/j.bmcl.2009.09.086]

3. PubChem BioAssay data set, 

4. Kim J, Seo SM, Lee SG, Shin SC, Park IK..  (2008)  Nematicidal activity of plant essential oils and components from coriander (Coriandrum sativum), Oriental sweetgum (Liquidambar orientalis), and valerian (Valeriana wallichii) essential oils against pine wood nematode (Bursaphelenchus xylophilus).,  56  (16): [PMID:18605734] [10.1021/jf800780f]

5. 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]

6. 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]

7. Hammond DG, Rangel S, Kubo I..  (2000)  Volatile aldehydes are promising broad-spectrum postharvest insecticides.,  48  (9): [PMID:10995371] [10.1021/jf000233+]

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays