| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272325
Max Phase: Preclinical
Molecular Formula: C16H23NO2S2
Molecular Weight: 325.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccsc2C(C)CC(C)C)SCCO1
Standard InChI: InChI=1S/C16H23NO2S2/c1-10(2)9-11(3)14-13(5-7-20-14)17-16(18)15-12(4)19-6-8-21-15/h5,7,10-11H,6,8-9H2,1-4H3,(H,17,18)
Standard InChI Key: WTZRRSCDVUOMJB-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: 325.50 | Molecular Weight (Monoisotopic): 325.1170 | AlogP: 4.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.25 |
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):