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ID: ALA3274660
Max Phase: Preclinical
Molecular Formula: C13H21N3O4S
Molecular Weight: 315.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1SCCCCCCCCC(=O)O
Standard InChI: InChI=1S/C13H21N3O4S/c1-15-11(16(19)20)10-14-13(15)21-9-7-5-3-2-4-6-8-12(17)18/h10H,2-9H2,1H3,(H,17,18)
Standard InChI Key: BXNBJSIOAHWJLD-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: 315.39 | Molecular Weight (Monoisotopic): 315.1253 | AlogP: 3.24 | #Rotatable Bonds: 11 |
| 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: 4.82 | CX Basic pKa: 1.06 | CX LogP: 3.54 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.29 | Np Likeness Score: -1.09 |
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):