ID: ALA2288750
Max Phase: Preclinical
Molecular Formula: C12H19O3PS
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(O)(=S)Oc1cc(C(C)C)ccc1C
Standard InChI: InChI=1S/C12H19O3PS/c1-5-14-16(13,17)15-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3,(H,13,17)
Standard InChI Key: IJBAIRKGJBOPOU-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: 274.32 | Molecular Weight (Monoisotopic): 274.0793 | AlogP: 3.75 | #Rotatable Bonds: 5 |
| 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: 2.54 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -0.20 |
| 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):
