| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270486
Max Phase: Preclinical
Molecular Formula: C15H23N2O5PS
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)OCC(C)C)P(C)(=S)Oc1ccc([N+](=O)[O-])c(C)c1
Standard InChI: InChI=1S/C15H23N2O5PS/c1-6-16(15(18)21-10-11(2)3)23(5,24)22-13-7-8-14(17(19)20)12(4)9-13/h7-9,11H,6,10H2,1-5H3
Standard InChI Key: POZGZQQVEHSRLA-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Spodoptera litura 1708 Activities
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Delphacodes 31 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 374.40 | Molecular Weight (Monoisotopic): 374.1065 | AlogP: 4.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -0.84 |
References
| 1. YOSHIKAWA H. (2000) Synthesis and Insecticidal Activity of O-Aryl N-Alkoxycarbonyl-N-alkylmethylphosphonamidothionates, 25 (4): [10.1584/jpestics.25.392] |
Source
Source(1):