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ID: ALA84568
Max Phase: Preclinical
Molecular Formula: C19H12Cl2N4O4S2
Molecular Weight: 495.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)n2c(SCc3ccccn3)nc3cc(Cl)c(Cl)cc32)cc1
Standard InChI: InChI=1S/C19H12Cl2N4O4S2/c20-15-9-17-18(10-16(15)21)24(19(23-17)30-11-12-3-1-2-8-22-12)31(28,29)14-6-4-13(5-7-14)25(26)27/h1-10H,11H2
Standard InChI Key: IGAXSVRIKIJQSE-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: 495.37 | Molecular Weight (Monoisotopic): 493.9677 | AlogP: 5.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.27 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -2.21 |
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):