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ID: ALA3274629
Max Phase: Preclinical
Molecular Formula: C12H14BrN3O3S
Molecular Weight: 279.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Cn1ccnc1SCCOc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C12H13N3O3S.BrH/c1-14-7-6-13-12(14)19-9-8-18-11-4-2-10(3-5-11)15(16)17;/h2-7H,8-9H2,1H3;1H
Standard InChI Key: MWFBBJREIXTNFC-UHFFFAOYSA-N
Associated Targets(non-human)
Trichomonas vaginalis 2376 Activities
Bacteroides fragilis 1445 Activities
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Clostridium perfringens 1165 Activities
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Neisseria gonorrhoeae 1461 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: 279.32 | Molecular Weight (Monoisotopic): 279.0678 | AlogP: 2.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 2.72 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: -2.40 |
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):