| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4867227
Max Phase: Preclinical
Molecular Formula: C25H47N5O7S
Molecular Weight: 561.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1cn(CCC[C@@H]2CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]2O)nn1
Standard InChI: InChI=1S/C25H47N5O7S/c1-4-5-6-7-8-9-12-20-15-30(29-27-20)13-10-11-19-16-36-22(24(32)23(19)31)17-37-38(34,35)28-25(33)21(26)14-18(2)3/h15,18-19,21-24,31-32H,4-14,16-17,26H2,1-3H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
Standard InChI Key: KJHVCACMAXYEPW-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: 561.75 | Molecular Weight (Monoisotopic): 561.3196 | AlogP: 1.45 | #Rotatable Bonds: 18 |
| 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: 1.58 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: 0.14 |
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):