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Compounds
ALA2288885

2-undecylenic acid

ID: ALA2288885

PubChem CID: 5312369

Max Phase: Preclinical

Molecular Formula: C11H20O2

Molecular Weight: 184.28

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCC/C=C\C(=O)O

Standard InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-

Standard InChI Key: IGBBVTAVILYDIO-KTKRTIGZSA-N

Molfile:

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   18.1219  -14.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1219  -15.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6930  -15.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9785  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2641  -15.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8351  -15.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1206  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4062  -15.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -14.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8364  -14.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  2  0
  1 13  1  0
M  END

Alternative Forms

Parent:

ALA2288885
2-UNDECYLENIC ACID

Associated Targets(non-human)

Meloidogyne incognita (862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 184.28	Molecular Weight (Monoisotopic): 184.1463	AlogP: 3.38	#Rotatable Bonds: 8
Polar Surface Area: 37.30	Molecular Species: ACID	HBA: 1	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 4.83	CX Basic pKa: ┄	CX LogP: 4.03	CX LogD: 1.51
Aromatic Rings: ┄	Heavy Atoms: 13	QED Weighted: 0.46	Np Likeness Score: 1.34

References

1. Chitwood DJ.. (2002) Phytochemical based strategies for nematode control., 40 [PMID:12147760] [10.1146/annurev.phyto.40.032602.130045]

Source

Source(1):

Scientific Literature

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