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ID: ALA2229421
Max Phase: Preclinical
Molecular Formula: C18H27N3O4
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOC(=O)/C(C#N)=C(\NCc1ncc(C(C)C)o1)C(C)C
Standard InChI: InChI=1S/C18H27N3O4/c1-6-23-7-8-24-18(22)14(9-19)17(13(4)5)21-11-16-20-10-15(25-16)12(2)3/h10,12-13,21H,6-8,11H2,1-5H3/b17-14-
Standard InChI Key: DTCXAJVYZWPMCU-VKAVYKQESA-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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Cucumis sativus 803 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: 349.43 | Molecular Weight (Monoisotopic): 349.2002 | AlogP: 2.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.52 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: -0.93 |
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):