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ID: ALA3273503
Max Phase: Preclinical
Molecular Formula: C23H24Cl2N2O6
Molecular Weight: 405.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCCCC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C21H22Cl2N2O2.C2H2O4/c1-26-18-5-7-19(8-6-18)27-12-2-3-16(14-25-11-10-24-15-25)20-9-4-17(22)13-21(20)23;3-1(4)2(5)6/h4-11,13,15-16H,2-3,12,14H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: VVHYYYOSUXJBQH-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
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Properties
| Molecular Weight: 405.32 | Molecular Weight (Monoisotopic): 404.1058 | AlogP: 5.84 | #Rotatable Bonds: 9 |
| 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: 5.29 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.89 |
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):