ID: ALA2269804
Chembl Id: CHEMBL2269804
PubChem CID: 76334081
Max Phase: Preclinical
Molecular Formula: C16H17F3N2O2S
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cn(-c2cccc(C(F)(F)F)c2)/c(=N\C(=O)OCC)s1
Standard InChI: InChI=1S/C16H17F3N2O2S/c1-3-6-13-10-21(14(24-13)20-15(22)23-4-2)12-8-5-7-11(9-12)16(17,18)19/h5,7-10H,3-4,6H2,1-2H3/b20-14+
Standard InChI Key: WXOGDJKMDYBHCG-XSFVSMFZSA-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: 358.39 | Molecular Weight (Monoisotopic): 358.0963 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.59 | 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: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.62 |
| 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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