| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288752
Max Phase: Preclinical
Molecular Formula: C12H17O4PS
Molecular Weight: 288.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(OP(O)(=S)OCC)c(OC)c1
Standard InChI: InChI=1S/C12H17O4PS/c1-4-6-10-7-8-11(12(9-10)14-3)16-17(13,18)15-5-2/h4,7-9H,1,5-6H2,2-3H3,(H,13,18)
Standard InChI Key: QTEAIKCDZITNLM-UHFFFAOYSA-N
Associated Targets(non-human)
Athelia rolfsii 768 Activities
Pythium 470 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 |
|---|
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: 288.31 | Molecular Weight (Monoisotopic): 288.0585 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 47.92 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.25 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: 0.42 |
References
| 1. TAWATA S, TAIRA S, KOBAMOTO N, ISHIHARA M, TOYAMA S. (1996) Synthesis and Fungicidal Activity of New Thiophosphorylated Monoterpenoids and Related Compounds, 21 (2): [10.1584/jpestics.21.141] |
Source
Source(1):