| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288295
Max Phase: Preclinical
Molecular Formula: C16H32NO2PS
Molecular Weight: 333.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H]1COP(=S)(OCCC(C)CCC=C(C)C)N1
Standard InChI: InChI=1S/C16H32NO2PS/c1-6-15(5)16-12-19-20(21,17-16)18-11-10-14(4)9-7-8-13(2)3/h8,14-16H,6-7,9-12H2,1-5H3,(H,17,21)/t14?,15-,16+,20?/m0/s1
Standard InChI Key: NICCERSNLYUSHY-QNBXZPKWSA-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 |
|---|
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: 333.48 | Molecular Weight (Monoisotopic): 333.1891 | AlogP: 5.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 1.33 |
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):