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ID: ALA2285700
Max Phase: Preclinical
Molecular Formula: C16H24NO3PS
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(OP2(=S)N[C@@H](CC(C)C)CO2)c(OC)c1
Standard InChI: InChI=1S/C16H24NO3PS/c1-5-6-13-7-8-15(16(10-13)18-4)20-21(22)17-14(11-19-21)9-12(2)3/h5,7-8,10,12,14H,1,6,9,11H2,2-4H3,(H,17,22)/t14-,21?/m0/s1
Standard InChI Key: NNBVMSOZNNVNIG-YXWRBFHGSA-N
Associated Targets(non-human)
Corticium 78 Activities
Pythium 470 Activities
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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: 341.41 | Molecular Weight (Monoisotopic): 341.1215 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| 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: 9.73 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.60 | 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):