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ID: ALA3274657
Max Phase: Preclinical
Molecular Formula: C11H17N3O4S
Molecular Weight: 287.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1SCCCCCCC(=O)O
Standard InChI: InChI=1S/C11H17N3O4S/c1-13-9(14(17)18)8-12-11(13)19-7-5-3-2-4-6-10(15)16/h8H,2-7H2,1H3,(H,15,16)
Standard InChI Key: VLKZUNDDEQCJJG-UHFFFAOYSA-N
Associated Targets(non-human)
Neisseria gonorrhoeae 1461 Activities
Bacteroides fragilis 1445 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: 287.34 | Molecular Weight (Monoisotopic): 287.0940 | AlogP: 2.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.26 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.07 | CX Basic pKa: 1.06 | CX LogP: 2.65 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.32 | Np Likeness Score: -1.20 |
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):