ID: ALA2270489
Max Phase: Preclinical
Molecular Formula: C13H19N2O5PS
Molecular Weight: 346.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOC(=O)N(CC)P(C)(=S)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H19N2O5PS/c1-4-10-19-13(16)14(5-2)21(3,22)20-12-8-6-11(7-9-12)15(17)18/h6-9H,4-5,10H2,1-3H3
Standard InChI Key: LGVXJHKUARJCBW-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 346.35 | Molecular Weight (Monoisotopic): 346.0752 | AlogP: 3.78 | #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: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -0.83 |
| 1. YOSHIKAWA H. (2000) Synthesis and Insecticidal Activity of O-Aryl N-Alkoxycarbonyl-N-alkylmethylphosphonamidothionates, 25 (4): [10.1584/jpestics.25.392] |
Source(1):
