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ID: ALA3247047
Max Phase: Preclinical
Molecular Formula: C18H21Cl2N3O4S2
Molecular Weight: 415.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])O.S=C(OC1CCCCC1)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H20Cl2N2OS2.HNO3/c19-13-6-7-15(16(20)10-13)17(11-22-9-8-21-12-22)25-18(24)23-14-4-2-1-3-5-14;2-1(3)4/h6-10,12,14,17H,1-5,11H2;(H,2,3,4)
Standard InChI Key: NRFQEWQWYYTOSD-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: 415.41 | Molecular Weight (Monoisotopic): 414.0394 | AlogP: 6.30 | #Rotatable Bonds: 5 |
| 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: 6.60 | CX LogD: 6.56 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.03 |
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):