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ID: ALA2272363
Max Phase: Preclinical
Molecular Formula: C18H15NO2
Molecular Weight: 277.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1occc1C(=O)Nc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C18H15NO2/c1-13-15(11-12-21-13)18(20)19-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20)
Standard InChI Key: KIELPTPTKHGXMU-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Puccinia recondita 281 Activities
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Podosphaera xanthii 125 Activities
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Botrytis cinerea 4183 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: 277.32 | Molecular Weight (Monoisotopic): 277.1103 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.26 |
References
| 1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y. (2011) Structure-activity relationship of carboxin-related carboxamides as fungicide, 36 (3): [10.1584/jpestics.G10-70] |
Source
Source(1):