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ID: ALA85396
Max Phase: Preclinical
Molecular Formula: C19H14N4O4S2
Molecular Weight: 426.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(SCc2ccccn2)nc2ccccc21
Standard InChI: InChI=1S/C19H14N4O4S2/c24-23(25)17-10-3-4-11-18(17)29(26,27)22-16-9-2-1-8-15(16)21-19(22)28-13-14-7-5-6-12-20-14/h1-12H,13H2
Standard InChI Key: KUYPLEOFUHIBSL-UHFFFAOYSA-N
Associated Targets(non-human)
Coxsackievirus B5 476 Activities
Mumps virus 19 Activities
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Human alphaherpesvirus 1 11089 Activities
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Vaccinia virus 4609 Activities
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Vero 26788 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: 426.48 | Molecular Weight (Monoisotopic): 426.0456 | AlogP: 3.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.27 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -2.20 |
References
| 1. Garuti L, Roberti M, Cermelli C.. (1999) Synthesis and antiviral activity of some N-benzenesulphonylbenzimidazoles., 9 (17): [PMID:10498201] [10.1016/s0960-894x(99)00429-1] |
Source
Source(1):