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ID: ALA3496349
Max Phase: Preclinical
Molecular Formula: C14H13NO4S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1O
Standard InChI: InChI=1S/C14H13NO4S/c1-2-19-11-7-9(3-5-10(11)16)4-6-13-15-8-12(20-13)14(17)18/h3-8,16H,2H2,1H3,(H,17,18)/b6-4+
Standard InChI Key: PRTKARQZWFCOMN-GQCTYLIASA-N
Associated Targets(Human)
HepG2 196354 Activities
Sialic acid-binding Ig-like lectin 9 9261 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Arginase-2, mitochondrial 9289 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 70331 Activities
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Plasmodium berghei 192651 Activities
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Plasmodium falciparum 966862 Activities
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Lysine--tRNA ligase 69390 Activities
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Chromo domain-containing protein 1 9137 Activities
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Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities
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Tryptophan--tRNA ligase 65646 Activities
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Trypanosoma brucei 78846 Activities
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Tyrosyl-tRNA synthetase, putative 17754 Activities
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ClpP1P2 69291 Activities
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Wolbachia pipientis 48835 Activities
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Proteasome subunit beta 9119 Activities
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Aspartate--tRNA(Asp/Asn) ligase 8874 Activities
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Polyketide synthase Pks13 67344 Activities
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Ubiquitin-activating enzyme e1, putative 9165 Activities
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Histidine--tRNA ligase 68896 Activities
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Leishmania donovani 89745 Activities
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Protein translocase subunit SecA 8905 Activities
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Histidine--tRNA ligase 69951 Activities
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Shiga toxin 2 8579 Activities
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Trypanosoma cruzi 99888 Activities
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Mycobacterium tuberculosis 203094 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: 291.33 | Molecular Weight (Monoisotopic): 291.0565 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.65 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 0.65 | CX LogP: 2.88 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.34 |
References
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source
Source(2):