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ID: ALA2286754
Max Phase: Preclinical
Molecular Formula: C15H19N3O2S
Molecular Weight: 305.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/N=c1\sc(C(=O)OCC)c(N)n1-c1ccccc1
Standard InChI: InChI=1S/C15H19N3O2S/c1-3-10-17-15-18(11-8-6-5-7-9-11)13(16)12(21-15)14(19)20-4-2/h5-9H,3-4,10,16H2,1-2H3/b17-15-
Standard InChI Key: VBILREWRDZMEFP-ICFOKQHNSA-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: 305.40 | Molecular Weight (Monoisotopic): 305.1198 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| 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: 6.79 | CX LogP: 3.46 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -1.31 |
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):