| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271231
Max Phase: Preclinical
Molecular Formula: C17H20N2O4
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(Oc2ccc(OCC(=O)OC(C)C)cc2)n1
Standard InChI: InChI=1S/C17H20N2O4/c1-11(2)22-16(20)10-21-14-5-7-15(8-6-14)23-17-18-12(3)9-13(4)19-17/h5-9,11H,10H2,1-4H3
Standard InChI Key: QBRWEGRRPGFAMN-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 |
|---|
Properties
| Molecular Weight: 316.36 | Molecular Weight (Monoisotopic): 316.1423 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.20 |
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):