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ID: ALA4102186
Max Phase: Preclinical
Molecular Formula: C10H5Cl2N3O3S
Molecular Weight: 318.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C10H5Cl2N3O3S/c11-5-1-2-6(7(12)3-5)9(16)14-10-13-4-8(19-10)15(17)18/h1-4H,(H,13,14,16)
Standard InChI Key: BIWKBRGZFWTUPZ-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.14 | Molecular Weight (Monoisotopic): 316.9429 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.28 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.66 |
References
| 1. Buchieri MV, Cimino M, Rebollo-Ramirez S, Beauvineau C, Cascioferro A, Favre-Rochex S, Helynck O, Naud-Martin D, Larrouy-Maumus G, Munier-Lehmann H, Gicquel B.. (2017) Nitazoxanide Analogs Require Nitroreduction for Antimicrobial Activity in Mycobacterium smegmatis., 60 (17): [PMID:28846409] [10.1021/acs.jmedchem.7b00726] |
