| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272362
Max Phase: Preclinical
Molecular Formula: C18H15NOS
Molecular Weight: 293.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1C(=O)Nc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C18H15NOS/c1-13-11-12-21-17(13)18(20)19-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20)
Standard InChI Key: ZBICTTHGSCTLCD-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: 293.39 | Molecular Weight (Monoisotopic): 293.0874 | AlogP: 4.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.72 |
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):