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ID: ALA1945581
Max Phase: Preclinical
Molecular Formula: C21H20N4O
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3)c2C)cc1
Standard InChI: InChI=1S/C21H20N4O/c1-16-8-10-19(11-9-16)13-25-15-23-20(17(25)2)21(26)24(14-22)12-18-6-4-3-5-7-18/h3-11,15H,12-13H2,1-2H3
Standard InChI Key: HCRZGGIMNSHLCI-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: 344.42 | Molecular Weight (Monoisotopic): 344.1637 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| 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: 3.86 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.13 |
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):