ID: ALA2288519
Max Phase: Preclinical
Molecular Formula: C22H31O3PS
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=S)(Oc1cc(C)ccc1C(C)C)Oc1cc(C)ccc1C(C)C
Standard InChI: InChI=1S/C22H31O3PS/c1-8-23-26(27,24-21-13-17(6)9-11-19(21)15(2)3)25-22-14-18(7)10-12-20(22)16(4)5/h9-16H,8H2,1-7H3
Standard InChI Key: NALQOUJAAAYFAA-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: 406.53 | Molecular Weight (Monoisotopic): 406.1732 | AlogP: 7.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 27.69 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.19 | CX LogD: 8.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.13 |
| 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):
