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ID: ALA3274631
Max Phase: Preclinical
Molecular Formula: C13H14BrN3OS
Molecular Weight: 259.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Cn1ccnc1SCCOc1ccc(C#N)cc1
Standard InChI: InChI=1S/C13H13N3OS.BrH/c1-16-7-6-15-13(16)18-9-8-17-12-4-2-11(10-14)3-5-12;/h2-7H,8-9H2,1H3;1H
Standard InChI Key: AWLONJBRGGMTNO-UHFFFAOYSA-N
Associated Targets(non-human)
Neisseria gonorrhoeae 1461 Activities
Trichomonas vaginalis 2376 Activities
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Bacteroides fragilis 1445 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: 259.33 | Molecular Weight (Monoisotopic): 259.0779 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: -2.50 |
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):