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ID: ALA2272612
Max Phase: Preclinical
Molecular Formula: C19H14ClNO
Molecular Weight: 307.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1-c1ccccc1)c1ccccc1Cl
Standard InChI: InChI=1S/C19H14ClNO/c20-17-12-6-4-11-16(17)19(22)21-18-13-7-5-10-15(18)14-8-2-1-3-9-14/h1-13H,(H,21,22)
Standard InChI Key: ABZKCVOAZRCEHA-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: 307.78 | Molecular Weight (Monoisotopic): 307.0764 | AlogP: 5.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.41 |
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):