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ID: ALA2287976
Max Phase: Preclinical
Molecular Formula: C21H14F3N3O2
Molecular Weight: 397.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12)n1ccnc1
Standard InChI: InChI=1S/C21H14F3N3O2/c22-21(23,24)18-8-9-25-12-17(18)19(29-20(28)27-11-10-26-13-27)16-7-3-5-14-4-1-2-6-15(14)16/h1-13,19H
Standard InChI Key: XRASZTOQYUIVKJ-UHFFFAOYSA-N
Associated Targets(non-human)
Obtusifoliol 14-alpha demethylase 4 Activities
Oryza sativa 2923 Activities
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Schoenoplectiella juncoides 1014 Activities
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Echinochloa oryzicola 1513 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
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Mechanisms of Action
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Properties
| Molecular Weight: 397.36 | Molecular Weight (Monoisotopic): 397.1038 | AlogP: 5.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -0.86 |
References
| 1. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J. (2012) Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity, 37 (1): [10.1584/jpestics.D11-022] |
Source
Source(1):