| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4864835
Max Phase: Preclinical
Molecular Formula: C26H41N7O8S
Molecular Weight: 611.72
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(CNC(=O)NCc3ccccc3)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C26H41N7O8S/c1-17(2)11-21(27)25(36)31-42(38,39)41-16-22-24(35)23(34)19(15-40-22)9-6-10-33-14-20(30-32-33)13-29-26(37)28-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,34-35H,6,9-13,15-16,27H2,1-2H3,(H,31,36)(H2,28,29,37)/t19-,21+,22-,23+,24-/m1/s1
Standard InChI Key: BUJGEMBLEXNUBK-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 |
|---|
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: 611.72 | Molecular Weight (Monoisotopic): 611.2737 | AlogP: -0.45 | #Rotatable Bonds: 15 |
| Polar Surface Area: 220.02 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 6.80 | CX LogP: -1.28 | CX LogD: -1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: -0.33 |
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):