| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271227
Max Phase: Preclinical
Molecular Formula: C18H22N2O6
Molecular Weight: 362.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1
Standard InChI: InChI=1S/C18H22N2O6/c1-4-5-10-24-17(21)12-25-13-6-8-14(9-7-13)26-18-19-15(22-2)11-16(20-18)23-3/h6-9,11H,4-5,10,12H2,1-3H3
Standard InChI Key: SHWPISSMIQEPAF-UHFFFAOYSA-N
Associated Targets(non-human)
Digitaria sanguinalis 1594 Activities
Brassica napus 1186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 362.38 | Molecular Weight (Monoisotopic): 362.1478 | AlogP: 3.01 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.08 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.89 |
References
| 1. Jiang L, Wang H, Wang M, Teng X.. (2010) Synthesis and biological activity of 4-(4,6-disubstituted-pyrimidin-2-yloxy)phenoxy acetates., 15 (2): [PMID:20335962] [10.3390/molecules15021074] |
Source
Source(1):