(E)-N-isobutylundeca-2-en-8,10-diynamide

ID: ALA2287715

Chembl Id: CHEMBL2287715

PubChem CID: 5368482

Max Phase: Preclinical

Molecular Formula: C15H21NO

Molecular Weight: 231.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CC#CCCCC/C=C/C(=O)NCC(C)C

Standard InChI:  InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+

Standard InChI Key:  YKYOIMJLSMZUBA-VAWYXSNFSA-N

Alternative Forms

1. Parent:

   

   ALA2287715

   N-Isobutylundeca-2(E)-en-8,10-diynamide

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: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 2.51

#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: 3.47

CX LogD: 3.47

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.41

Np Likeness Score: 1.41

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]

2. Cunningham CW..  (2019)  Plant-Based Modulators of Endocannabinoid Signaling.,  82  (3): [PMID:30816712] [10.1021/acs.jnatprod.8b00874]

Source

Source(1):

• Scientific Literature