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ID: ALA482836
Max Phase: Preclinical
Molecular Formula: C13H7N3O5
Molecular Weight: 285.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H7N3O5/c14-8-9-7-11(16(19)20)3-6-13(9)21-12-4-1-10(2-5-12)15(17)18/h1-7H
Standard InChI Key: XLIUKXVCBVJGDC-UHFFFAOYSA-N
Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
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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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
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Properties
| Molecular Weight: 285.22 | Molecular Weight (Monoisotopic): 285.0386 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.30 | 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: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -1.28 |
References
| 1. 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] |
Source
Source(1):