ID: ALA2270025
Chembl Id: CHEMBL2270025
PubChem CID: 15239708
Max Phase: Preclinical
Molecular Formula: C16H17F3N2OS
Molecular Weight: 342.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C(=O)C(C)(C)C)s1
Standard InChI: InChI=1S/C16H17F3N2OS/c1-10-9-21(14(23-10)20-13(22)15(2,3)4)12-7-5-6-11(8-12)16(17,18)19/h5-9H,1-4H3/b20-14-
Standard InChI Key: UJSDBUKEGCNPRS-ZHZULCJRSA-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: 342.39 | Molecular Weight (Monoisotopic): 342.1014 | AlogP: 4.34 | #Rotatable Bonds: 1 |
| 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: | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.75 |
| 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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