| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537589
Max Phase: Preclinical
Molecular Formula: C16H23N5O9S
Molecular Weight: 461.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H23N5O9S/c1-7(2)3-8(22)14(25)20-31(27,28)29-4-9-11(23)12(24)16(30-9)21-6-19-10-13(21)17-5-18-15(10)26/h5-9,11-12,16,22-24H,3-4H2,1-2H3,(H,20,25)(H,17,18,26)/t8-,9-,11-,12-,16-/m1/s1
Standard InChI Key: CTPGGSVDEUZJAL-BDMGVTFQSA-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: 461.45 | Molecular Weight (Monoisotopic): 461.1216 | AlogP: -2.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 205.96 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.71 | CX Basic pKa: 0.58 | CX LogP: -2.00 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.28 | 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):