| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532728
Max Phase: Preclinical
Molecular Formula: C17H25ClN6O9S
Molecular Weight: 524.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)[C@H](O)C(C)C
Standard InChI: InChI=1S/C17H25ClN6O9S/c1-6(2)9(25)12(31-3)15(28)23-34(29,30)32-4-7-10(26)11(27)16(33-7)24-5-20-8-13(19)21-17(18)22-14(8)24/h5-7,9-12,16,25-27H,4H2,1-3H3,(H,23,28)(H2,19,21,22)/t7-,9-,10-,11-,12+,16-/m1/s1
Standard InChI Key: SIEYKIHXLHITQA-LRAFXKCKSA-N
Associated Targets(Human)
Leucyl-tRNA synthetase 173 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 524.94 | Molecular Weight (Monoisotopic): 524.1092 | AlogP: -1.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 221.24 | Molecular Species: ACID | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 2.06 | CX LogP: -1.54 | CX LogD: -2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: 0.77 |
References
| 1. Yoon S, Kim SE, Kim JH, Yoon I, Tran PT, Ann J, Kim C, Byun WS, Lee S, Kim S, Lee J, Lee J.. (2019) Structure-activity relationship of leucyladenylate sulfamate analogues as leucyl-tRNA synthetase (LRS)-targeting inhibitors of Mammalian target of rapamycin complex 1 (mTORC1)., 27 (6): [PMID:30755350] [10.1016/j.bmc.2019.01.037] |
Source
Source(1):