| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289276
Max Phase: Preclinical
Molecular Formula: C12H18NO2PS
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP1(=S)NCC(c2ccccc2)(C(C)C)O1
Standard InChI: InChI=1S/C12H18NO2PS/c1-10(2)12(11-7-5-4-6-8-11)9-13-16(17,14-3)15-12/h4-8,10H,9H2,1-3H3,(H,13,17)
Standard InChI Key: IYNJNVYRMMQXNJ-UHFFFAOYSA-N
Associated Targets(non-human)
Tribolium castaneum 596 Activities
Musca domestica 713 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 271.32 | Molecular Weight (Monoisotopic): 271.0796 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: 0.25 |
References
| 1. HIRASHIMA A, YOSHII Y, KUMAMOTO K, OYAMA K, ETO M. (1990) Structure-Activity Studies of Insecticidal 2-Methoxy-1, 3, 2-oxazaphospholidine 2-Sulfides against Musca domestica and Tribolium castaneum, 15 (4): [10.1584/jpestics.15.539] |
Source
Source(1):