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ID: ALA1945344
Max Phase: Preclinical
Molecular Formula: C21H19ClN4O
Molecular Weight: 378.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3Cl)c2C)cc1
Standard InChI: InChI=1S/C21H19ClN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3
Standard InChI Key: GDEWKZWFJTYGEF-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: 378.86 | Molecular Weight (Monoisotopic): 378.1247 | AlogP: 4.33 | #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: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.44 |
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):