| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2273020
Max Phase: Preclinical
Molecular Formula: C14H14ClN3O2S
Molecular Weight: 323.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)nc1)SC
Standard InChI: InChI=1S/C14H14ClN3O2S/c1-3-6-20-14(19)11(7-16)13(21-2)18-9-10-4-5-12(15)17-8-10/h3-5,8,18H,1,6,9H2,2H3/b13-11-
Standard InChI Key: TWFMWKJDKGRUQQ-QBFSEMIESA-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: 323.81 | Molecular Weight (Monoisotopic): 323.0495 | AlogP: 2.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.27 | Np Likeness Score: -1.26 |
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):