ID: ALA2270491
Max Phase: Preclinical
Molecular Formula: C13H20NO3PS2
Molecular Weight: 333.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(OP(C)(=S)N(C)C(=O)OC(C)C)cc1
Standard InChI: InChI=1S/C13H20NO3PS2/c1-10(2)16-13(15)14(3)18(4,19)17-11-6-8-12(20-5)9-7-11/h6-10H,1-5H3
Standard InChI Key: RVUHQRDFLZBGLB-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: 333.42 | Molecular Weight (Monoisotopic): 333.0622 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.79 |
| 1. YOSHIKAWA H. (2000) Synthesis and Insecticidal Activity of O-Aryl N-Alkoxycarbonyl-N-alkylmethylphosphonamidothionates, 25 (4): [10.1584/jpestics.25.392] |
Source(1):
