| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288284
Max Phase: Preclinical
Molecular Formula: C13H20NO2PS
Molecular Weight: 285.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)c(OP2(=S)N[C@@H](C)CO2)c1
Standard InChI: InChI=1S/C13H20NO2PS/c1-9(2)12-6-5-10(3)7-13(12)16-17(18)14-11(4)8-15-17/h5-7,9,11H,8H2,1-4H3,(H,14,18)/t11-,17?/m0/s1
Standard InChI Key: XEYCEZKUWYEKAI-PIJUOJQZSA-N
Associated Targets(non-human)
Corticium 78 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 285.35 | Molecular Weight (Monoisotopic): 285.0952 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.93 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -0.15 |
References
| 1. TAIRA S, TAWATA S, KOBAMOTO N, TOYAMA S, YASUDA M. (1994) Synthesis and Fungicidal Activity of New 1, 3, 2-Oxazaphospholidine 2-Sulfides, 19 (4): [10.1584/jpestics.19.4_299] |
Source
Source(1):