| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876966
Max Phase: Preclinical
Molecular Formula: C25H39N5O7S
Molecular Weight: 553.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H39N5O7S/c1-17(2)13-21(26)25(33)28-38(34,35)37-16-22-24(32)23(31)19(15-36-22)9-6-12-30-14-20(27-29-30)11-10-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,31-32H,6,9-13,15-16,26H2,1-2H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
Standard InChI Key: OGPNUIVQHZNEJO-MENZVKOBSA-N
Associated Targets(non-human)
Leucine--tRNA ligase 74 Activities
Mycobacterium tuberculosis 203094 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Candida albicans 78123 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 553.68 | Molecular Weight (Monoisotopic): 553.2570 | AlogP: 0.33 | #Rotatable Bonds: 14 |
| Polar Surface Area: 178.89 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 6.80 | CX LogP: 0.49 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 0.02 |
References
| 1. De Ruysscher D, Pang L, Lenders SMG, Cappoen D, Cos P, Rozenski J, Strelkov SV, Weeks SD, Van Aerschot A.. (2021) Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors., 211 [PMID:33248851] [10.1016/j.ejmech.2020.113021] |
Source
Source(1):