ID: ALA518310
Chembl Id: CHEMBL518310
PubChem CID: 17802809
Max Phase: Preclinical
Molecular Formula: C11H7ClF3N3OS
Molecular Weight: 321.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)C(F)(F)F
Standard InChI: InChI=1S/C11H7ClF3N3OS/c12-8-2-1-7(5-16-8)6-18-3-4-20-10(18)17-9(19)11(13,14)15/h1-5H,6H2/b17-10-
Standard InChI Key: VBEAIKGZKGLSLL-YVLHZVERSA-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: 321.71 | Molecular Weight (Monoisotopic): 320.9950 | AlogP: 2.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.34 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -2.04 |
| 1. Tomizawa M, Kagabu S, Ohno I, Durkin KA, Casida JE.. (2008) Potency and selectivity of trifluoroacetylimino and pyrazinoylimino nicotinic insecticides and their fit at a unique binding site niche., 51 (14): [PMID:18570364] [10.1021/jm800191a] |
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