| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568431
Max Phase: Preclinical
Molecular Formula: C16H21N5O10S
Molecular Weight: 475.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)[C@@H](O)[C@H](O)C1CC1
Standard InChI: InChI=1S/C16H21N5O10S/c22-9(6-1-2-6)11(24)15(27)20-32(28,29)30-3-7-10(23)12(25)16(31-7)21-5-19-8-13(21)17-4-18-14(8)26/h4-7,9-12,16,22-25H,1-3H2,(H,20,27)(H,17,18,26)/t7-,9-,10-,11+,12-,16-/m1/s1
Standard InChI Key: DHWMCKGGLLEBNL-XHKGYQPESA-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: 475.44 | Molecular Weight (Monoisotopic): 475.1009 | AlogP: -3.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 226.19 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.69 | CX Basic pKa: 0.58 | CX LogP: -3.46 | CX LogD: -4.42 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.22 | Np Likeness Score: 0.74 |
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):