| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3274649
Max Phase: Preclinical
Molecular Formula: C23H32N4O7S
Molecular Weight: 508.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(OCCCCCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C23H32N4O7S/c1-3-33-22(28)18-12-13-20(19(16-18)26(29)30)34-14-10-8-6-4-5-7-9-11-15-35-23-24-17-21(25(23)2)27(31)32/h12-13,16-17H,3-11,14-15H2,1-2H3
Standard InChI Key: RFHYJNLYURHLTD-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Trichomonas vaginalis 2376 Activities
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Clostridium perfringens 1165 Activities
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Neisseria gonorrhoeae 1461 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 508.60 | Molecular Weight (Monoisotopic): 508.1992 | AlogP: 5.71 | #Rotatable Bonds: 17 |
| Polar Surface Area: 139.63 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 6.51 | CX LogD: 6.51 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.09 | Np Likeness Score: -1.25 |
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):