| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270490
Max Phase: Preclinical
Molecular Formula: C12H17N2O5PS
Molecular Weight: 332.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(C(=O)OC)P(C)(=S)Oc1ccc([N+](=O)[O-])c(C)c1
Standard InChI: InChI=1S/C12H17N2O5PS/c1-5-13(12(15)18-3)20(4,21)19-10-6-7-11(14(16)17)9(2)8-10/h6-8H,5H2,1-4H3
Standard InChI Key: UHCUPQVWMITMBJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Spodoptera litura 1708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Delphacodes 31 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: 332.32 | Molecular Weight (Monoisotopic): 332.0596 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| 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: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -0.98 |
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):