ID: ALA2270027
Chembl Id: CHEMBL2270027
PubChem CID: 76334091
Max Phase: Preclinical
Molecular Formula: C13H10ClF3N2OS
Molecular Weight: 334.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N/C(=O)CCl)s1
Standard InChI: InChI=1S/C13H10ClF3N2OS/c1-8-7-19(12(21-8)18-11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3/b18-12-
Standard InChI Key: GYFJIXXAMCRLGX-PDGQHHTCSA-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: 334.75 | Molecular Weight (Monoisotopic): 334.0154 | AlogP: 3.53 | #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: | CX Basic pKa: | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -2.04 |
| 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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