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ID: ALA3247014
Max Phase: Preclinical
Molecular Formula: C20H15Cl2N3O8
Molecular Weight: 406.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)O.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H13Cl2N3O4.C2H2O4/c19-13-3-6-15(16(20)9-13)17(10-22-8-7-21-11-22)27-18(24)12-1-4-14(5-2-12)23(25)26;3-1(4)2(5)6/h1-9,11,17H,10H2;(H,3,4)(H,5,6)
Standard InChI Key: XHIUQUWGQDDWTH-UHFFFAOYSA-N
Associated Targets(non-human)
Microsporum audouinii (120 Activities)
Epidermophyton floccosum (561 Activities)
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Trichophyton mentagrophytes (4846 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: 406.23 | Molecular Weight (Monoisotopic): 405.0283 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.77 | CX LogP: 4.82 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -1.24 |
References
| 1. Walker KA, Hirschfeld DR, Marx M.. (1978) Antimycotic imidazoles. 2. Synthesis and antifungal properties of esters of 1-[2-hydroxy(mercapto)-2-phenylethyl]-1H-imidazoles., 21 (12): [PMID:722748] [10.1021/jm00210a037] |
Source
Source(1):