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ID: ALA137710
Max Phase: Preclinical
Molecular Formula: C13H7ClN2O3
Molecular Weight: 274.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
Standard InChI: InChI=1S/C13H7ClN2O3/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H
Standard InChI Key: OVUDUJKNHDOXEX-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Enterovirus 1116 Activities
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Coxsackievirus 559 Activities
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Coxsackievirus B3 1096 Activities
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Coxsackievirus B1 166 Activities
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Coxsackievirus B2 343 Activities
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Coxsackievirus B4 2249 Activities
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Coxsackievirus B5 476 Activities
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Coxsackievirus B6 58 Activities
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Coxsackievirus A24 13 Activities
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Echovirus E9 43 Activities
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Echovirus E11 19 Activities
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enterovirus D68 324 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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: 274.66 | Molecular Weight (Monoisotopic): 274.0145 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.16 | 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: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -1.76 |
References
| 1. Markley LD, Tong YC, Dulworth JK, Steward DL, Goralski CT, Johnston H, Wood SG, Vinogradoff AP, Bargar TM.. (1986) Antipicornavirus activity of substituted phenoxybenzenes and phenoxypyridines., 29 (3): [PMID:3005578] [10.1021/jm00153a020] |
| 2. Pürstinger G, De Palma AM, Zimmerhofer G, Huber S, Ladurner S, Neyts J.. (2008) Synthesis and anti-CVB 3 evaluation of substituted 5-nitro-2-phenoxybenzonitriles., 18 (18): [PMID:18710805] [10.1016/j.bmcl.2008.07.099] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
Source
Source(2):