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ID: ALA2287926
Max Phase: Preclinical
Molecular Formula: C14H12F3IN2O3
Molecular Weight: 440.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1I
Standard InChI: InChI=1S/C14H12F3IN2O3/c1-8-12(14(15,16)17)19-23-13(8)22-7-11(21)20(2)10-6-4-3-5-9(10)18/h3-6H,7H2,1-2H3
Standard InChI Key: TWBDKTUCPVRSSR-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus viridis 153 Activities
Digitaria ciliaris 285 Activities
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Echinochloa crus-galli 3685 Activities
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Persicaria lapathifolia 57 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: 440.16 | Molecular Weight (Monoisotopic): 439.9845 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.48 |
References
| 1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A. (1998) Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives, 23 (3): [10.1584/jpestics.23.255] |
Source
Source(1):