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ID: ALA1945072
Max Phase: Preclinical
Molecular Formula: C20H16FN5O3
Molecular Weight: 393.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N(C#N)Cc2ccccc2F)ncn1Cc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C20H16FN5O3/c1-14-19(20(27)24(12-22)11-16-6-2-3-8-18(16)21)23-13-25(14)10-15-5-4-7-17(9-15)26(28)29/h2-9,13H,10-11H2,1H3
Standard InChI Key: FKDKMULEWVONQD-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: 393.38 | Molecular Weight (Monoisotopic): 393.1237 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -1.87 |
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):