ID: ALA2288744
Max Phase: Preclinical
Molecular Formula: C12H24ClO2PS
Molecular Weight: 298.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=S)(Cl)OCCC(C)CCC=C(C)C
Standard InChI: InChI=1S/C12H24ClO2PS/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
Standard InChI Key: VFGDWVJJLWBBDR-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 |
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| Molecular Weight: 298.82 | Molecular Weight (Monoisotopic): 298.0923 | AlogP: 5.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 18.46 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: 1.15 |
| 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):
