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ID: ALA2286519
Max Phase: Preclinical
Molecular Formula: C19H19N3O3S
Molecular Weight: 369.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\c2ccc(OC)cc2)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C19H19N3O3S/c1-3-25-18(23)16-17(20)22(14-7-5-4-6-8-14)19(26-16)21-13-9-11-15(24-2)12-10-13/h4-12H,3,20H2,1-2H3/b21-19-
Standard InChI Key: BOIUGPOIZVDSIH-VZCXRCSSSA-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 |
|---|
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: 369.45 | Molecular Weight (Monoisotopic): 369.1147 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.36 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.34 |
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):