ID: ALA2289712
Chembl Id: CHEMBL2289712
PubChem CID: 76313093
Max Phase: Preclinical
Molecular Formula: C15H8ClF4NS2
Molecular Weight: 377.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccccc1CSc1nc2c(Cl)cc(C(F)(F)F)cc2s1
Standard InChI: InChI=1S/C15H8ClF4NS2/c16-10-5-9(15(18,19)20)6-12-13(10)21-14(23-12)22-7-8-3-1-2-4-11(8)17/h1-6H,7H2
Standard InChI Key: ZDHWOJVLSSGRTO-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: 377.82 | Molecular Weight (Monoisotopic): 376.9723 | AlogP: 6.40 | #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: 0.19 | CX LogP: 6.67 | CX LogD: 6.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -2.35 |
| 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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