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ID: ALA4798798
Max Phase: Preclinical
Molecular Formula: C22H29N5OS
Molecular Weight: 411.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1
Standard InChI: InChI=1S/C22H29N5OS/c1-13-18(19-26-27-21(28-19)25-17-8-6-5-7-16(17)23)29-20(24-13)14-9-11-15(12-10-14)22(2,3)4/h9-12,16-17H,5-8,23H2,1-4H3,(H,25,27)/t16-,17+/m0/s1
Standard InChI Key: QQJTWYXHXZQIOH-DLBZAZTESA-N
Associated Targets(Human)
Caco-2 12174 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Clostridioides difficile 2968 Activities
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Candida albicans 78123 Activities
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[Candida] auris 300 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida parapsilosis 8521 Activities
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Pichia kudriavzevii 7448 Activities
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Cryptococcus neoformans 21258 Activities
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Cryptococcus bacillisporus 1003 Activities
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Aspergillus fumigatus 16427 Activities
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Lacticaseibacillus casei 578 Activities
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Vero 26788 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 411.58 | Molecular Weight (Monoisotopic): 411.2093 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.86 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 10.50 | CX LogP: 3.50 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.43 |
References
| 1. Hagras M,Salama EA,Sayed AM,Abutaleb NS,Kotb A,Seleem MN,Mayhoub AS. (2020) Oxadiazolylthiazoles as novel and selective antifungal agents., 189 [PMID:31962263] [10.1016/j.ejmech.2020.112046] |
Source
Source(1):