| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286354
Max Phase: Preclinical
Molecular Formula: C14H21N3O3
Molecular Weight: 279.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCCCOC(=O)[C@@H](CC)N(C)C(=O)n1ccnc1
Standard InChI: InChI=1S/C14H21N3O3/c1-4-6-7-10-20-13(18)12(5-2)16(3)14(19)17-9-8-15-11-17/h4,8-9,11-12H,1,5-7,10H2,2-3H3/t12-/m1/s1
Standard InChI Key: RSRVVKZOXCYALY-GFCCVEGCSA-N
Associated Targets(non-human)
Fusarium fujikuroi 210 Activities
Pyricularia oryzae 1832 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bipolaris oryzae 287 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: 279.34 | Molecular Weight (Monoisotopic): 279.1583 | AlogP: 2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: -0.25 |
References
| 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] |
Source
Source(1):