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ID: ALA2273012
Max Phase: Preclinical
Molecular Formula: C14H17N3O3S
Molecular Weight: 307.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)/C(C#N)=C(/NCc1cccnc1)SC
Standard InChI: InChI=1S/C14H17N3O3S/c1-19-6-7-20-14(18)12(8-15)13(21-2)17-10-11-4-3-5-16-9-11/h3-5,9,17H,6-7,10H2,1-2H3/b13-12-
Standard InChI Key: CRGZXHKCCJUBTE-SEYXRHQNSA-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: 307.38 | Molecular Weight (Monoisotopic): 307.0991 | AlogP: 1.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.82 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: -1.38 |
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):