ID: ALA2288521
Max Phase: Preclinical
Molecular Formula: C18H23O3PS
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=S)(OCCc1ccccc1)OCCc1ccccc1
Standard InChI: InChI=1S/C18H23O3PS/c1-2-19-22(23,20-15-13-17-9-5-3-6-10-17)21-16-14-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
Standard InChI Key: QGPVXOQVYHCHOA-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 |
|---|
| Molecular Weight: 350.42 | Molecular Weight (Monoisotopic): 350.1106 | AlogP: 4.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 27.69 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.05 |
| 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(1):
