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ID: ALA3247021
Max Phase: Preclinical
Molecular Formula: C18H15Cl2N3O5
Molecular Weight: 361.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=[N+]([O-])O
Standard InChI: InChI=1S/C18H14Cl2N2O2.HNO3/c19-15-5-1-13(2-6-15)17(11-22-10-9-21-12-22)24-18(23)14-3-7-16(20)8-4-14;2-1(3)4/h1-10,12,17H,11H2;(H,2,3,4)
Standard InChI Key: HKYINHBNPFZYMO-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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Cryptococcus neoformans (21258 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: 361.23 | Molecular Weight (Monoisotopic): 360.0432 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.77 | CX LogP: 4.88 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.87 |
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):