| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2270181
Max Phase: Preclinical
Molecular Formula: C13H17BrNO2PS
Molecular Weight: 362.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1Cc2cc(Br)ccc2OP1(=S)OCCC
Standard InChI: InChI=1S/C13H17BrNO2PS/c1-3-7-15-10-11-9-12(14)5-6-13(11)17-18(15,19)16-8-4-2/h3,5-6,9H,1,4,7-8,10H2,2H3
Standard InChI Key: DCMFDEQCKAMOFD-UHFFFAOYSA-N
Associated Targets(non-human)
Laodelphax striatellus 278 Activities
Spodoptera litura 1708 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: 362.23 | Molecular Weight (Monoisotopic): 360.9901 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -0.51 |
References
| 1. Yoshikawa H, Ueno R. (1992) Synthesis and Insecticidal Activity of 2-Alkoxy-4H-l,3,2-benzoxazaphosphorin-2-thiones, 56 (9): [10.1271/bbb.56.1467] |
Source
Source(1):