(2E,6Z,8E)-N-isobutyldeca-2,6,8-trienamide

ID: ALA2287714

Chembl Id: CHEMBL2287714

Cas Number: 25394-57-4

PubChem CID: 5353001

Max Phase: Preclinical

Molecular Formula: C14H23NO

Molecular Weight: 221.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C=C\CC/C=C/C(=O)NCC(C)C

Standard InChI:  InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+

Standard InChI Key:  BXOCHUWSGYYSFW-HVWOQQCMSA-N

Alternative Forms

1. Parent:

   

   ALA2287714

   Spilanthol

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

Calculated Properties

Molecular Weight: 221.34

Molecular Weight (Monoisotopic): 221.1780

AlogP: 3.23

#Rotatable Bonds: 7

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.40

Np Likeness Score: 1.14

References

1. Moreno SC, Carvalho GA, Picanço MC, Morais EG, Pereira RM..  (2012)  Bioactivity of compounds from Acmella oleracea against Tuta absoluta (Meyrick) (Lepidoptera: Gelechiidae) and selectivity to two non-target species.,  68  (3): [PMID:21953851] [10.1002/ps.2274]

Source

Source(1):

• Scientific Literature