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ID: ALA2287973
Max Phase: Preclinical
Molecular Formula: C20H20N2O2
Molecular Weight: 320.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccncc1C(OC(=O)N(C)C)c1cccc2ccccc12
Standard InChI: InChI=1S/C20H20N2O2/c1-14-11-12-21-13-18(14)19(24-20(23)22(2)3)17-10-6-8-15-7-4-5-9-16(15)17/h4-13,19H,1-3H3
Standard InChI Key: JZDVXFOWUOXONJ-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: 320.39 | Molecular Weight (Monoisotopic): 320.1525 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.70 |
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):