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ID: ALA3274645
Max Phase: Preclinical
Molecular Formula: C19H24N4O7S
Molecular Weight: 452.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(OCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H24N4O7S/c1-3-29-18(24)14-8-9-16(15(12-14)22(25)26)30-10-6-4-5-7-11-31-19-20-13-17(21(19)2)23(27)28/h8-9,12-13H,3-7,10-11H2,1-2H3
Standard InChI Key: YMQCWKXXUWRTFN-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Trichomonas vaginalis 2376 Activities
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Neisseria gonorrhoeae 1461 Activities
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Clostridium perfringens 1165 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: 452.49 | Molecular Weight (Monoisotopic): 452.1366 | AlogP: 4.14 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.63 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.06 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.14 | Np Likeness Score: -1.41 |
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):