| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288749
Max Phase: Preclinical
Molecular Formula: C12H25O3PS
Molecular Weight: 280.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(O)(=S)OCCC(C)CCC=C(C)C
Standard InChI: InChI=1S/C12H25O3PS/c1-5-14-16(13,17)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,13,17)
Standard InChI Key: BLFJLTHSGKINHV-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 |
|---|
Properties
| Molecular Weight: 280.37 | Molecular Weight (Monoisotopic): 280.1262 | AlogP: 4.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 38.69 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.60 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 1.88 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.51 | Np Likeness Score: 1.32 |
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):