ID: ALA2286352
Max Phase: Preclinical
Molecular Formula: C18H23N3O4
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCCCOC(=O)[C@H](CC)N(Cc1ccco1)C(=O)n1ccnc1
Standard InChI: InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m0/s1
Standard InChI Key: WBTYBAGIHOISOQ-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 345.40 | Molecular Weight (Monoisotopic): 345.1689 | AlogP: 3.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.81 |
| 1. TAKENAKA M, NISHIMURA T, HAYASHI K. (2001) Enantioselective Antifungal Activity of Pefurazoate against Pathogens of Rice Seed Diseases, 26 (4): [10.1584/jpestics.26.347] |
| 2. TAKENAKA M, KIMURA S, TANAKA T, WADA T. (1992) Chiral Synthesis of Pefurazoate Enantiomers and Their Antifungal Activity to Gibberella fujikuroi, 17 (4): [10.1584/jpestics.17.4_205] |
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