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ID: ALA2286522
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O2S
Molecular Weight: 387.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\Cc2ccccc2Cl)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C19H18ClN3O2S/c1-2-25-18(24)16-17(21)23(14-9-4-3-5-10-14)19(26-16)22-12-13-8-6-7-11-15(13)20/h3-11H,2,12,21H2,1H3/b22-19-
Standard InChI Key: BZMVPJJCMGJDSH-QOCHGBHMSA-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: 387.89 | Molecular Weight (Monoisotopic): 387.0808 | AlogP: 4.05 | #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: 6.09 | CX LogP: 4.91 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.44 |
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):