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ID: ALA3488746
Max Phase: Preclinical
Molecular Formula: C16H21N5O2S
Molecular Weight: 347.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCOC(CNc2cccnn2)C1)NCc1cccs1
Standard InChI: InChI=1S/C16H21N5O2S/c22-16(18-10-14-3-2-8-24-14)12-21-6-7-23-13(11-21)9-17-15-4-1-5-19-20-15/h1-5,8,13H,6-7,9-12H2,(H,17,20)(H,18,22)
Standard InChI Key: JVWRWWJDCFCKMZ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
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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ClpP1P2 69291 Activities
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Trypanosoma cruzi 99888 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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Polyketide synthase Pks13 67344 Activities
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Histidine--tRNA ligase 69951 Activities
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Mycobacterium tuberculosis 203094 Activities
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Leishmania donovani 89745 Activities
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Histidine--tRNA ligase 68896 Activities
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Lysine--tRNA ligase 69390 Activities
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Trypanosoma brucei 78846 Activities
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Wolbachia pipientis 48835 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: 347.44 | Molecular Weight (Monoisotopic): 347.1416 | AlogP: 0.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 5.09 | CX LogP: 0.24 | CX LogD: 0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -2.71 |
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):