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ID: ALA2272330
Max Phase: Preclinical
Molecular Formula: C16H19ClN2OS
Molecular Weight: 322.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(C)c1sccc1NC(=O)c1cccnc1Cl
Standard InChI: InChI=1S/C16H19ClN2OS/c1-10(2)9-11(3)14-13(6-8-21-14)19-16(20)12-5-4-7-18-15(12)17/h4-8,10-11H,9H2,1-3H3,(H,19,20)
Standard InChI Key: DDMSXBUDODEONV-UHFFFAOYSA-N
Associated Targets(non-human)
Podosphaera xanthii 125 Activities
Botrytis cinerea 4183 Activities
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Pyricularia grisea 1253 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: 322.86 | Molecular Weight (Monoisotopic): 322.0907 | AlogP: 5.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.66 |
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):