| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3706696
Max Phase: Preclinical
Molecular Formula: C13H5N5O6S2
Molecular Weight: 391.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1Sc1nc2ccccc2s1
Standard InChI: InChI=1S/C13H5N5O6S2/c19-16(20)7-5-8(17(21)22)12(11-10(7)15-24-18(11)23)26-13-14-6-3-1-2-4-9(6)25-13/h1-5H
Standard InChI Key: XRCRHDAZUPRPOR-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Vibrio sp. (72 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 391.35 | Molecular Weight (Monoisotopic): 390.9681 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 152.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.66 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -1.43 |
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):