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ID: ALA3273497
Max Phase: Preclinical
Molecular Formula: C20H21Cl2N3O5
Molecular Weight: 391.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C20H20Cl2N2O2.HNO3/c1-25-17-3-5-18(6-4-17)26-11-8-15(13-24-10-9-23-14-24)19-7-2-16(21)12-20(19)22;2-1(3)4/h2-7,9-10,12,14-15H,8,11,13H2,1H3;(H,2,3,4)
Standard InChI Key: FYNLFUWMTVMWPH-UHFFFAOYSA-N
Associated Targets(non-human)
Microsporum canis 872 Activities
Trichophyton mentagrophytes 4846 Activities
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Trichophyton rubrum 3646 Activities
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Cryptococcus neoformans 21258 Activities
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Candida tropicalis 8381 Activities
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Candida albicans 78123 Activities
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Mucor 407 Activities
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Aspergillus fumigatus 16427 Activities
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Sporothrix schenckii 1580 Activities
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Saprolegnia 139 Activities
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Phialophora verrucosa 139 Activities
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Erysipelothrix rhusiopathiae 118 Activities
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Staphylococcus haemolyticus 1695 Activities
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Streptococcus pyogenes 16140 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
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Mechanisms of Action
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Properties
| Molecular Weight: 391.30 | Molecular Weight (Monoisotopic): 390.0902 | AlogP: 5.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 4.85 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.95 |
References
| 1. Heeres J, Backx LJ, Cutsem JV.. (1977) Antimycotic imidazoles. 3. Synthesis and antimycotic properties of 1-[2-(aryloxyalkyl)-2-phenylethyl]-1H-imidazoles., 20 (11): [PMID:915917] [10.1021/jm00221a033] |
Source
Source(1):