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ID: ALA3273490
Max Phase: Preclinical
Molecular Formula: C18H17BrClN3O4
Molecular Weight: 391.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(OCC(Cn2ccnc2)c2ccc(Br)cc2)cc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C18H16BrClN2O.HNO3/c19-16-3-1-14(2-4-16)15(11-22-10-9-21-13-22)12-23-18-7-5-17(20)6-8-18;2-1(3)4/h1-10,13,15H,11-12H2;(H,2,3,4)
Standard InChI Key: IKUJMBCBGYFZFI-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
| 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: 391.70 | Molecular Weight (Monoisotopic): 390.0135 | AlogP: 5.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.52 | CX LogP: 4.77 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.20 |
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):