| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2288289
Max Phase: Preclinical
Molecular Formula: C15H22NO3PS
Molecular Weight: 327.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(OP2(=S)N[C@@H](C(C)C)CO2)c(OC)c1
Standard InChI: InChI=1S/C15H22NO3PS/c1-5-6-12-7-8-14(15(9-12)17-4)19-20(21)16-13(10-18-20)11(2)3/h5,7-9,11,13H,1,6,10H2,2-4H3,(H,16,21)/t13-,20?/m1/s1
Standard InChI Key: QDNXFXWSYRHZQE-CRIUFTBBSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 327.39 | Molecular Weight (Monoisotopic): 327.1058 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.00 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 0.52 |
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):