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ID: ALA1710639
Max Phase: Preclinical
Molecular Formula: C11H14N2O3S
Molecular Weight: 254.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1csc2c1NC(=O)CCCC2
Standard InChI: InChI=1S/C11H14N2O3S/c1-16-11(15)12-7-6-17-8-4-2-3-5-9(14)13-10(7)8/h6H,2-5H2,1H3,(H,12,15)(H,13,14)
Standard InChI Key: NOOJZWMVYKXTHJ-UHFFFAOYSA-N
Associated Targets(Human)
Muscleblind-like protein 1 34431 Activities
Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HepG2 196354 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Cryptococcus neoformans 21258 Activities
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Candida albicans 78123 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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: 254.31 | Molecular Weight (Monoisotopic): 254.0725 | AlogP: 2.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(2):