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ID: ALA2286521
Max Phase: Preclinical
Molecular Formula: C18H16BrN3O2S
Molecular Weight: 418.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\c2ccc(Br)cc2)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C18H16BrN3O2S/c1-2-24-17(23)15-16(20)22(14-6-4-3-5-7-14)18(25-15)21-13-10-8-12(19)9-11-13/h3-11H,2,20H2,1H3/b21-18-
Standard InChI Key: GSZIWPBAFBZLFD-UZYVYHOESA-N
Associated Targets(non-human)
Brassica napus 1186 Activities
Echinochloa crus-galli 3685 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 418.32 | Molecular Weight (Monoisotopic): 417.0147 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.66 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.49 |
References
| 1. Liu J, Liang Y, He H. (2013) Synthesis, characterization and herbicidal activity of new thiazoline derivatives, 24 (3): [10.1016/j.cclet.2013.01.036] |
Source
Source(1):