| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4869028
Max Phase: Preclinical
Molecular Formula: C28H45N5O7S
Molecular Weight: 595.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1
Standard InChI: InChI=1S/C28H45N5O7S/c1-4-5-6-8-20-10-12-21(13-11-20)24-16-33(32-30-24)14-7-9-22-17-39-25(27(35)26(22)34)18-40-41(37,38)31-28(36)23(29)15-19(2)3/h10-13,16,19,22-23,25-27,34-35H,4-9,14-15,17-18,29H2,1-3H3,(H,31,36)/t22-,23+,25-,26+,27-/m1/s1
Standard InChI Key: APPGUXVTRIHQDP-GVPWJHIJSA-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: 595.76 | Molecular Weight (Monoisotopic): 595.3040 | AlogP: 1.95 | #Rotatable Bonds: 16 |
| 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: 2.41 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: 0.05 |
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):