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ID: ALA311545
Max Phase: Preclinical
Molecular Formula: C20H14Cl2N4O4S
Molecular Weight: 477.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCc2ccccn2)nc2cc(Cl)c(Cl)cc21
Standard InChI: InChI=1S/C20H14Cl2N4O4S/c21-14-11-16-18(12-15(14)22)25(20(24-16)9-8-13-5-3-4-10-23-13)31(29,30)19-7-2-1-6-17(19)26(27)28/h1-7,10-12H,8-9H2
Standard InChI Key: URJIWHHBRVXSAJ-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: 477.33 | Molecular Weight (Monoisotopic): 476.0113 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.47 | CX LogP: 4.40 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.79 |
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):