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ID: ALA2229424
Max Phase: Preclinical
Molecular Formula: C18H19FN4O4S
Molecular Weight: 406.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOC(=O)/C(C#N)=C(\NCc1nc(-c2ccc(F)cc2)no1)SC
Standard InChI: InChI=1S/C18H19FN4O4S/c1-3-25-8-9-26-18(24)14(10-20)17(28-2)21-11-15-22-16(23-27-15)12-4-6-13(19)7-5-12/h4-7,21H,3,8-9,11H2,1-2H3/b17-14+
Standard InChI Key: LRWATZSWWNAMQM-SAPNQHFASA-N
Associated Targets(non-human)
Medicago sativa 511 Activities
Amaranthus retroflexus 1838 Activities
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Brassica napus 1186 Activities
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Digitaria sanguinalis 1594 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: 406.44 | Molecular Weight (Monoisotopic): 406.1111 | AlogP: 2.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -2.00 |
References
| 1. Zhao Q, Liu S, Li Y, Wang Q.. (2009) Design, synthesis, and biological activities of novel 2-cyanoacrylates containing oxazole, oxadiazole, or quinoline moieties., 57 (7): [PMID:19271709] [10.1021/jf803632t] |
Source
Source(1):