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ID: ALA3274647
Max Phase: Preclinical
Molecular Formula: C17H22N4O6S
Molecular Weight: 410.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCCCCCCOc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H22N4O6S/c1-19-16(21(24)25)13-18-17(19)28(26)12-8-4-2-3-7-11-27-15-10-6-5-9-14(15)20(22)23/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
Standard InChI Key: JEGFARDNTLHTSU-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Neisseria gonorrhoeae 1461 Activities
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Clostridium perfringens 1165 Activities
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Trichomonas vaginalis 2376 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: 410.45 | Molecular Weight (Monoisotopic): 410.1260 | AlogP: 3.37 | #Rotatable Bonds: 12 |
| Polar Surface Area: 136.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.23 | Np Likeness Score: -0.79 |
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):