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ID: ALA2273011
Max Phase: Preclinical
Molecular Formula: C15H19N3O4S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)/C(C#N)=C(/NCc1ccc(OC)nc1)SC
Standard InChI: InChI=1S/C15H19N3O4S/c1-20-6-7-22-15(19)12(8-16)14(23-3)18-10-11-4-5-13(21-2)17-9-11/h4-5,9,18H,6-7,10H2,1-3H3/b14-12-
Standard InChI Key: PVUSWBMFJAXOON-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: 337.40 | Molecular Weight (Monoisotopic): 337.1096 | AlogP: 1.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.63 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: -1.50 |
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):