ID: ALA2269797
Chembl Id: CHEMBL2269797
PubChem CID: 11088983
Max Phase: Preclinical
Molecular Formula: C13H9F5N2OS
Molecular Weight: 336.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C(=O)C(F)F)s1
Standard InChI: InChI=1S/C13H9F5N2OS/c1-7-6-20(12(22-7)19-11(21)10(14)15)9-4-2-3-8(5-9)13(16,17)18/h2-6,10H,1H3/b19-12-
Standard InChI Key: JNXVDQMTZWUXRC-UNOMPAQXSA-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 |
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| Molecular Weight: 336.29 | Molecular Weight (Monoisotopic): 336.0356 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.87 |
| 1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S. (2006) Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—, 31 (3): [10.1584/jpestics.31.305] |
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