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ID: ALA3496107
Max Phase: Preclinical
Molecular Formula: C12H13BrN2O4
Molecular Weight: 329.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(N)=O
Standard InChI: InChI=1S/C12H13BrN2O4/c1-6(11(14)16)15-12(17)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H2,14,16)(H,15,17)
Standard InChI Key: CESLYJIKVJDHKL-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Sialic acid-binding Ig-like lectin 9 9261 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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Aspartate--tRNA(Asp/Asn) ligase 8874 Activities
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Histidine--tRNA ligase 68896 Activities
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Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities
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Tyrosyl-tRNA synthetase, putative 17754 Activities
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Mycobacterium tuberculosis 203094 Activities
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Proteasome subunit beta 9119 Activities
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Protein translocase subunit SecA 8905 Activities
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Wolbachia pipientis 48835 Activities
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Trypanosoma brucei 78846 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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Chromo domain-containing protein 1 9137 Activities
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Leishmania donovani 89745 Activities
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Lysine--tRNA ligase 69390 Activities
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Tryptophan--tRNA ligase 65646 Activities
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Shiga toxin 2 8579 Activities
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ClpP1P2 69291 Activities
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Trypanosoma cruzi 99888 Activities
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Histidine--tRNA ligase 69951 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: 329.15 | Molecular Weight (Monoisotopic): 328.0059 | AlogP: 0.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.88 |
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):