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ID: ALA3247044
Max Phase: Preclinical
Molecular Formula: C16H19Cl2N3O4S2
Molecular Weight: 389.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=S)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
Standard InChI: InChI=1S/C16H18Cl2N2OS2.HNO3/c1-2-3-8-21-16(22)23-15(10-20-7-6-19-11-20)13-5-4-12(17)9-14(13)18;2-1(3)4/h4-7,9,11,15H,2-3,8,10H2,1H3;(H,2,3,4)
Standard InChI Key: PTPOADGWNZNSET-UHFFFAOYSA-N
Associated Targets(non-human)
Nannizzia gypsea 2039 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: 389.37 | Molecular Weight (Monoisotopic): 388.0238 | AlogP: 5.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.50 | CX LogP: 6.12 | CX LogD: 6.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -1.20 |
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):