| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2228807
Max Phase: Preclinical
Molecular Formula: C23H29NO5
Molecular Weight: 399.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
Standard InChI: InChI=1S/C23H29NO5/c1-6-24(7-2)20(25)22(27)28-19-18(17-15(4)12-14(3)13-16(17)5)21(26)29-23(19)10-8-9-11-23/h12-13H,6-11H2,1-5H3
Standard InChI Key: RPQHVIFGEWFEJL-UHFFFAOYSA-N
Associated Targets(non-human)
Plutella xylostella 1838 Activities
Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ostrinia nubilalis 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Helicoverpa armigera 708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tetranychus cinnabarinus 1124 Activities
| 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 |
|---|
Properties
| Molecular Weight: 399.49 | Molecular Weight (Monoisotopic): 399.2046 | AlogP: 3.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.05 |
References
| 1. Liu Z, Lei Q, Li Y, Xiong L, Song H, Wang Q.. (2011) Design, synthesis, structure, and acaricidal/insecticidal activity of novel spirocyclic tetronic acid derivatives containing an oxalyl moiety., 59 (23): [PMID:22044426] [10.1021/jf203722z] |
Source
Source(1):