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ID: ALA1945350
Max Phase: Preclinical
Molecular Formula: C14H22N4O
Molecular Weight: 262.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(C#N)C(=O)c1ncn(CCCC)c1C
Standard InChI: InChI=1S/C14H22N4O/c1-4-6-8-17(10-15)14(19)13-12(3)18(11-16-13)9-7-5-2/h11H,4-9H2,1-3H3
Standard InChI Key: BOIBOEXSOTWQAI-UHFFFAOYSA-N
Associated Targets(non-human)
Fusarium oxysporum 3998 Activities
Botrytis 43 Activities
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Fusarium graminearum 1554 Activities
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Colletotrichum 56 Activities
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Rhizoctonia solani 2251 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: 262.36 | Molecular Weight (Monoisotopic): 262.1794 | AlogP: 2.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.93 | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -1.26 |
References
| 1. Yang WC, Li J, Li J, Chen Q, Yang GF.. (2012) Novel synthetic methods for N-cyano-1H-imidazole-4-carboxamides and their fungicidal activity., 22 (3): [PMID:22189134] [10.1016/j.bmcl.2011.11.115] |
Source
Source(1):