| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4864965
Max Phase: Preclinical
Molecular Formula: C24H34F3N5O8S
Molecular Weight: 609.62
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(-c3ccc(OC(F)(F)F)cc3)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C24H34F3N5O8S/c1-14(2)10-18(28)23(35)30-41(36,37)39-13-20-22(34)21(33)16(12-38-20)4-3-9-32-11-19(29-31-32)15-5-7-17(8-6-15)40-24(25,26)27/h5-8,11,14,16,18,20-22,33-34H,3-4,9-10,12-13,28H2,1-2H3,(H,30,35)/t16-,18+,20-,21+,22-/m1/s1
Standard InChI Key: RYNRVLDROIFGBF-RCUFNAHASA-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: 609.62 | Molecular Weight (Monoisotopic): 609.2080 | AlogP: 1.11 | #Rotatable Bonds: 13 |
| Polar Surface Area: 188.12 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 6.80 | CX LogP: 1.55 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.24 |
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):