ID: ALA2289448
Chembl Id: CHEMBL2289448
PubChem CID: 76331176
Max Phase: Preclinical
Molecular Formula: C14H8F3NS2
Molecular Weight: 311.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cccc(F)c1CSc1nc2c(F)cccc2s1
Standard InChI: InChI=1S/C14H8F3NS2/c15-9-3-1-4-10(16)8(9)7-19-14-18-13-11(17)5-2-6-12(13)20-14/h1-6H,7H2
Standard InChI Key: AKCKFUFWIZBBSQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -2.09 |
| 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] |
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