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ID: ALA2272328
Max Phase: Preclinical
Molecular Formula: C15H18ClN3OS
Molecular Weight: 323.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(C)c1sccc1NC(=O)c1nccnc1Cl
Standard InChI: InChI=1S/C15H18ClN3OS/c1-9(2)8-10(3)13-11(4-7-21-13)19-15(20)12-14(16)18-6-5-17-12/h4-7,9-10H,8H2,1-3H3,(H,19,20)
Standard InChI Key: MZYAIFYPROQBMD-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: 323.85 | Molecular Weight (Monoisotopic): 323.0859 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.40 |
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):