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ID: ALA3274651
Max Phase: Preclinical
Molecular Formula: C7H9N3O5S
Molecular Weight: 247.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCC(=O)O
Standard InChI: InChI=1S/C7H9N3O5S/c1-9-5(10(13)14)4-8-7(9)16(15)3-2-6(11)12/h4H,2-3H2,1H3,(H,11,12)
Standard InChI Key: IISBUHZMEOCZIZ-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Trichomonas vaginalis 2376 Activities
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Neisseria gonorrhoeae 1461 Activities
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Clostridium perfringens 1165 Activities
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Candida albicans 78123 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: 247.23 | Molecular Weight (Monoisotopic): 247.0263 | AlogP: -0.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.32 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.97 | CX Basic pKa: | CX LogP: -0.61 | CX LogD: -4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: -0.38 |
References
| 1. Tweit RC, Muir RD, Ziecina S.. (1977) Nitroimidazoles with antibacterial activity against Neisseria gonorrhoeae., 20 (12): [PMID:412966] [10.1021/jm00222a036] |
Source
Source(1):