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ID: ALA4207287
Max Phase: Preclinical
Molecular Formula: C18H13N3O4S
Molecular Weight: 367.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CS/C(=N/N=C\c2ccc3c(c2)OCO3)N1C(=O)c1ccccc1
Standard InChI: InChI=1S/C18H13N3O4S/c22-16-10-26-18(21(16)17(23)13-4-2-1-3-5-13)20-19-9-12-6-7-14-15(8-12)25-11-24-14/h1-9H,10-11H2/b19-9-,20-18+
Standard InChI Key: AQPOFYPVKQEKMK-QCMBAHFGSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Staphylococcus warneri (476 Activities)
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Enterococcus faecalis (29875 Activities)
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Streptococcus pyogenes (16140 Activities)
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Escherichia coli (133304 Activities)
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Proteus mirabilis (3894 Activities)
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Enterobacter (462 Activities)
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Klebsiella oxytoca (929 Activities)
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Candida albicans (78123 Activities)
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Nakaseomyces glabratus (9108 Activities)
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Candida tropicalis (8381 Activities)
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Pichia kudriavzevii (7448 Activities)
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Candida parapsilosis (8521 Activities)
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[Candida] sake (415 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: 367.39 | Molecular Weight (Monoisotopic): 367.0627 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
References
| 1. Carradori S, Bizzarri B, D'Ascenzio M, De Monte C, Grande R, Rivanera D, Zicari A, Mari E, Sabatino M, Patsilinakos A, Ragno R, Secci D.. (2017) Synthesis, biological evaluation and quantitative structure-active relationships of 1,3-thiazolidin-4-one derivatives. A promising chemical scaffold endowed with high antifungal potency and low cytotoxicity., 140 [PMID:28963991] [10.1016/j.ejmech.2017.09.026] |
Source
Source(1):