| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2273017
Max Phase: Preclinical
Molecular Formula: C15H17ClN4O2S
Molecular Weight: 352.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS/C(NCc1ccc(Cl)nc1)=C(/C#N)C(=O)N1CCOCC1
Standard InChI: InChI=1S/C15H17ClN4O2S/c1-23-14(19-10-11-2-3-13(16)18-9-11)12(8-17)15(21)20-4-6-22-7-5-20/h2-3,9,19H,4-7,10H2,1H3/b14-12-
Standard InChI Key: XVZAORBQLQAISX-OWBHPGMISA-N
Associated Targets(non-human)
Zea mays 820 Activities
Brassica napus 1186 Activities
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Amaranthus retroflexus 1838 Activities
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Medicago sativa 511 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: 352.85 | Molecular Weight (Monoisotopic): 352.0761 | AlogP: 1.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -1.95 |
References
| 1. Wang Q, Sun H, Cao H, Cheng M, Huang R.. (2003) Synthesis and herbicidal activity of 2-cyano-3-substituted-pyridinemethylaminoacrylates., 51 (17): [PMID:12903965] [10.1021/jf034067s] |
Source
Source(1):