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ID: ALA3273502
Max Phase: Preclinical
Molecular Formula: C22H21BrCl2N2O5
Molecular Weight: 454.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C(CCCOc2ccc(Br)cc2)Cn2ccnc2)c(Cl)c1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C20H19BrCl2N2O.C2H2O4/c21-16-3-6-18(7-4-16)26-11-1-2-15(13-25-10-9-24-14-25)19-8-5-17(22)12-20(19)23;3-1(4)2(5)6/h3-10,12,14-15H,1-2,11,13H2;(H,3,4)(H,5,6)
Standard InChI Key: QIUBGCLGGBAJRR-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: 454.19 | Molecular Weight (Monoisotopic): 452.0058 | AlogP: 6.60 | #Rotatable Bonds: 8 |
| 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: 6.22 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -1.06 |
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):