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ID: ALA3497294
Max Phase: Preclinical
Molecular Formula: C16H18N4OS
Molecular Weight: 314.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nc(CNCCn3cccn3)cs2)c1
Standard InChI: InChI=1S/C16H18N4OS/c1-21-15-5-2-4-13(10-15)16-19-14(12-22-16)11-17-7-9-20-8-3-6-18-20/h2-6,8,10,12,17H,7,9,11H2,1H3
Standard InChI Key: ICEXQKWUPVLZSV-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Arginase-2, mitochondrial 9289 Activities
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Sialic acid-binding Ig-like lectin 9 9261 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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Proteasome subunit beta 9119 Activities
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Histidine--tRNA ligase 69951 Activities
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Mycobacterium tuberculosis 203094 Activities
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Lysine--tRNA ligase 69390 Activities
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Wolbachia pipientis 48835 Activities
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Leishmania donovani 89745 Activities
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Ubiquitin-activating enzyme e1, putative 9165 Activities
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Shiga toxin 2 8579 Activities
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Polyketide synthase Pks13 67344 Activities
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ClpP1P2 69291 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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Protein translocase subunit SecA 8905 Activities
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Tyrosyl-tRNA synthetase, putative 17754 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei 78846 Activities
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Chromo domain-containing protein 1 9137 Activities
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Aspartate--tRNA(Asp/Asn) ligase 8874 Activities
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Tryptophan--tRNA ligase 65646 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: 314.41 | Molecular Weight (Monoisotopic): 314.1201 | AlogP: 2.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 51.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.44 | CX LogP: 2.37 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -2.72 |
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):