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ID: ALA2289453
Max Phase: Preclinical
Molecular Formula: C14H8F3NS2
Molecular Weight: 311.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1CSc1nc2ccc(F)c(F)c2s1
Standard InChI: InChI=1S/C14H8F3NS2/c15-9-4-2-1-3-8(9)7-19-14-18-11-6-5-10(16)12(17)13(11)20-14/h1-6H,7H2
Standard InChI Key: MYGVRTPSIBENHI-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum gossypii 62 Activities
Dothiorella gregaria 66 Activities
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Botrytis cinerea 4183 Activities
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Rhizoctonia solani 2251 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: 311.35 | Molecular Weight (Monoisotopic): 311.0050 | AlogP: 5.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.38 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -2.23 |
References
| 1. Huang W, Yang GF.. (2006) Microwave-assisted, one-pot syntheses and fungicidal activity of polyfluorinated 2-benzylthiobenzothiazoles., 14 (24): [PMID:17008103] [10.1016/j.bmc.2006.09.016] |
Source
Source(1):