ID: ALA2270018
Chembl Id: CHEMBL2270018
PubChem CID: 76319644
Max Phase: Preclinical
Molecular Formula: C14H14F3N3OS
Molecular Weight: 329.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N\C(=O)N(C)C)s1
Standard InChI: InChI=1S/C14H14F3N3OS/c1-9-8-20(13(22-9)18-12(21)19(2)3)11-6-4-5-10(7-11)14(15,16)17/h4-8H,1-3H3/b18-13+
Standard InChI Key: PKGWYYNCEQGBEZ-QGOAFFKASA-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: 329.35 | Molecular Weight (Monoisotopic): 329.0810 | AlogP: 3.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.76 |
| 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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