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ID: ALA4864716
Max Phase: Preclinical
Molecular Formula: C22H34N6O7S
Molecular Weight: 526.62
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(-c3cccnc3)nn2)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H34N6O7S/c1-14(2)9-17(23)22(31)26-36(32,33)35-13-19-21(30)20(29)16(12-34-19)6-4-8-28-11-18(25-27-28)15-5-3-7-24-10-15/h3,5,7,10-11,14,16-17,19-21,29-30H,4,6,8-9,12-13,23H2,1-2H3,(H,26,31)/t16-,17+,19-,20+,21-/m1/s1
Standard InChI Key: ADQFJUZJIVRSDT-LXDWIVHCSA-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: 526.62 | Molecular Weight (Monoisotopic): 526.2210 | AlogP: -0.39 | #Rotatable Bonds: 12 |
| Polar Surface Area: 191.78 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.73 | CX Basic pKa: 6.80 | CX LogP: -1.15 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.19 |
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):