| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2228704
Max Phase: Preclinical
Molecular Formula: C20H21ClN3O6P
Molecular Weight: 465.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)O/C(COc1ccc(Cl)cc1)=N\N=C1/C(=O)Nc2ccccc21
Standard InChI: InChI=1S/C20H21ClN3O6P/c1-3-28-31(26,29-4-2)30-18(13-27-15-11-9-14(21)10-12-15)23-24-19-16-7-5-6-8-17(16)22-20(19)25/h5-12H,3-4,13H2,1-2H3,(H,22,24,25)/b23-18-
Standard InChI Key: SORQJVUKVQLYIY-NKFKGCMQSA-N
Associated Targets(non-human)
Curvularia pallescens 106 Activities
Fusarium oxysporum 3998 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Colletotrichum falcatum 178 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 |
|---|
Properties
| Molecular Weight: 465.83 | Molecular Weight (Monoisotopic): 465.0856 | AlogP: 4.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -0.60 |
References
| 1. Pandey VK, Dwivedi A, Pandey OP, Sengupta SK.. (2008) Organophosphorus derivatives containing isatin-3-hydrazones as chemotherapeutants against fungal pathogens of sugarcane., 56 (22): [PMID:18954075] [10.1021/jf801975z] |
Source
Source(1):