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ID: ALA3247041
Max Phase: Preclinical
Molecular Formula: C14H15Cl2N3O4S2
Molecular Weight: 361.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=S)SC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=[N+]([O-])O
Standard InChI: InChI=1S/C14H14Cl2N2OS2.HNO3/c1-2-19-14(20)21-13(8-18-6-5-17-9-18)11-4-3-10(15)7-12(11)16;2-1(3)4/h3-7,9,13H,2,8H2,1H3;(H,2,3,4)
Standard InChI Key: WCWUDDTZNBSXRG-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: 361.32 | Molecular Weight (Monoisotopic): 359.9925 | AlogP: 4.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.50 | CX LogP: 5.16 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.43 |
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):