ID: ALA2270484
Max Phase: Preclinical
Molecular Formula: C14H21N2O5PS
Molecular Weight: 360.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)N(C(C)C)P(C)(=S)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H21N2O5PS/c1-10(2)15(14(17)20-11(3)4)22(5,23)21-13-8-6-12(7-9-13)16(18)19/h6-11H,1-5H3
Standard InChI Key: LIBLLQGQKVMQEO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 360.37 | Molecular Weight (Monoisotopic): 360.0909 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| 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: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.43 | 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):
