ID: ALA2270494
Max Phase: Preclinical
Molecular Formula: C10H13N2O5PS
Molecular Weight: 304.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)N(C)P(C)(=S)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C10H13N2O5PS/c1-11(10(13)16-2)18(3,19)17-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
Standard InChI Key: KMVYQRAUSGPXLG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 304.26 | Molecular Weight (Monoisotopic): 304.0283 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| 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: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.86 |
| 1. YOSHIKAWA H. (2000) Synthesis and Insecticidal Activity of O-Aryl N-Alkoxycarbonyl-N-alkylmethylphosphonamidothionates, 25 (4): [10.1584/jpestics.25.392] |
Source(1):
