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ID: ALA3274667
Max Phase: Preclinical
Molecular Formula: C16H27N3O6S
Molecular Weight: 389.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCCCCCCCS(=O)(=O)c1ncc([N+](=O)[O-])n1C
Standard InChI: InChI=1S/C16H27N3O6S/c1-18-14(19(21)22)13-17-16(18)26(23,24)12-10-8-6-4-3-5-7-9-11-15(20)25-2/h13H,3-12H2,1-2H3
Standard InChI Key: SHMOWRUKCVDWIE-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Clostridium perfringens 1165 Activities
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Neisseria gonorrhoeae 1461 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 |
|---|
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: 389.47 | Molecular Weight (Monoisotopic): 389.1621 | AlogP: 2.79 | #Rotatable Bonds: 13 |
| Polar Surface Area: 121.40 | 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: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.22 | Np Likeness Score: -0.84 |
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):