ID: ALA2268855
Max Phase: Preclinical
Molecular Formula: C14H26O5
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC(=O)OCCOCCOC(=O)CCCC
Standard InChI: InChI=1S/C14H26O5/c1-3-5-7-13(15)18-11-9-17-10-12-19-14(16)8-6-4-2/h3-12H2,1-2H3
Standard InChI Key: QECVHDCJMZQDRJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 274.36 | Molecular Weight (Monoisotopic): 274.1780 | AlogP: 2.47 | #Rotatable Bonds: 12 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: -0.16 |
| 1. Koul O, Singh G, Rajwinder Singh, Middha A, Walia S, Shukla P, Kaul VK.. (2012) Biorational glycol diesters as dietary toxins versus bioefficacy of sucrose octanoate against lepidopteran larvae, 40 [10.1016/j.indcrop.2012.03.010] |
Source(1):
