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ID: ALA3274637
Max Phase: Preclinical
Molecular Formula: C13H13N3O6S
Molecular Weight: 339.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCOc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C13H13N3O6S/c1-15-11(16(19)20)8-14-13(15)23(21)7-6-22-10-4-2-9(3-5-10)12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
Standard InChI Key: CJVTWIUXAXNMRR-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Clostridium perfringens 1165 Activities
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Neisseria gonorrhoeae 1461 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: 339.33 | Molecular Weight (Monoisotopic): 339.0525 | AlogP: 1.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 130.55 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: 0.98 | CX LogD: -1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.68 |
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):