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ID: ALA3274646
Max Phase: Preclinical
Molecular Formula: C17H22N4O5S
Molecular Weight: 394.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1SCCCCCCCOc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C17H22N4O5S/c1-19-16(21(24)25)13-18-17(19)27-12-8-4-2-3-7-11-26-15-10-6-5-9-14(15)20(22)23/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
Standard InChI Key: NCBGSBHHTSMTJX-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: 394.45 | Molecular Weight (Monoisotopic): 394.1311 | AlogP: 4.36 | #Rotatable Bonds: 12 |
| Polar Surface Area: 113.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.23 | Np Likeness Score: -1.48 |
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):