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ID: ALA3274641
Max Phase: Preclinical
Molecular Formula: C17H23BrN2O3S
Molecular Weight: 334.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCOC(=O)c1ccc(OCCCCSc2nccn2C)cc1
Standard InChI: InChI=1S/C17H22N2O3S.BrH/c1-3-21-16(20)14-6-8-15(9-7-14)22-12-4-5-13-23-17-18-10-11-19(17)2;/h6-11H,3-5,12-13H2,1-2H3;1H
Standard InChI Key: RVGRIXSJNMFJAJ-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: 334.44 | Molecular Weight (Monoisotopic): 334.1351 | AlogP: 3.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.04 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: -1.60 |
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):