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ID: ALA1945346
Max Phase: Preclinical
Molecular Formula: C22H19FN4O3
Molecular Weight: 406.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1CN(C#N)C(=O)c1ncn(Cc2ccc(F)cc2)c1C
Standard InChI: InChI=1S/C22H19FN4O3/c1-15-20(25-14-27(15)11-16-7-9-18(23)10-8-16)21(28)26(13-24)12-17-5-3-4-6-19(17)22(29)30-2/h3-10,14H,11-12H2,1-2H3
Standard InChI Key: XHTMBHCZTNDOJJ-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: 406.42 | Molecular Weight (Monoisotopic): 406.1441 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -1.21 |
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):