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ID: ALA315536
Max Phase: Preclinical
Molecular Formula: C18H9Cl2N5O6S2
Molecular Weight: 526.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Sc3ncccc3[N+](=O)[O-])nc3cc(Cl)c(Cl)cc32)cc1
Standard InChI: InChI=1S/C18H9Cl2N5O6S2/c19-12-8-14-16(9-13(12)20)23(33(30,31)11-5-3-10(4-6-11)24(26)27)18(22-14)32-17-15(25(28)29)2-1-7-21-17/h1-9H
Standard InChI Key: GSOSLSWERQTMRN-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: 526.34 | Molecular Weight (Monoisotopic): 524.9371 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.13 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.78 |
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):