| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4850408
Max Phase: Preclinical
Molecular Formula: C21H39N5O8S
Molecular Weight: 521.64
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(CCCCO)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H39N5O8S/c1-14(2)10-17(22)21(30)24-35(31,32)34-13-18-20(29)19(28)15(12-33-18)6-5-8-26-11-16(23-25-26)7-3-4-9-27/h11,14-15,17-20,27-29H,3-10,12-13,22H2,1-2H3,(H,24,30)/t15-,17+,18-,19+,20-/m1/s1
Standard InChI Key: GYRXQACHPUUHBN-MTEHYEEQSA-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: 521.64 | Molecular Weight (Monoisotopic): 521.2519 | AlogP: -1.14 | #Rotatable Bonds: 15 |
| Polar Surface Area: 199.12 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 6.80 | CX LogP: -1.63 | CX LogD: -1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: 0.21 |
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):