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ID: ALA3706694
Max Phase: Preclinical
Molecular Formula: C13H5N7O8S
Molecular Weight: 419.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2sc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])c4no[n+]([O-])c34)nc2c1
Standard InChI: InChI=1S/C13H5N7O8S/c21-17(22)5-1-2-9-6(3-5)14-13(29-9)15-10-7(18(23)24)4-8(19(25)26)11-12(10)20(27)28-16-11/h1-4H,(H,14,15)
Standard InChI Key: LDEIWOHJATTWGA-UHFFFAOYSA-N
Associated Targets(non-human)
Vibrio sp. (72 Activities)
Escherichia coli (133304 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: 419.29 | Molecular Weight (Monoisotopic): 418.9920 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 207.31 | Molecular Species: ACID | HBA: 12 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.99 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -1.66 |
References
| 1. Chugunova E, Boga C, Sazykin I, Cino S, Micheletti G, Mazzanti A, Sazykina M, Burilov A, Khmelevtsova L, Kostina N.. (2015) Synthesis and antimicrobial activity of novel structural hybrids of benzofuroxan and benzothiazole derivatives., 93 [PMID:25707015] [10.1016/j.ejmech.2015.02.023] |
Source
Source(1):