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ID: ALA2272367
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)cc1C(=O)Nc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C18H17N3O/c1-13-16(12-21(2)20-13)18(22)19-17-11-7-6-10-15(17)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,19,22)
Standard InChI Key: QSEFOHBKAUYZRR-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Podosphaera xanthii 125 Activities
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Botrytis cinerea 4183 Activities
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Puccinia recondita 281 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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.16 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.73 |
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):