| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4552909
Max Phase: Preclinical
Molecular Formula: C16H24N6O7S2
Molecular Weight: 476.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](S)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H24N6O7S2/c1-7(2)3-9(30)15(25)21-31(26,27)28-4-8-11(23)12(24)16(29-8)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,16,23-24,30H,3-4H2,1-2H3,(H,21,25)(H2,17,18,19)/t8-,9+,11-,12-,16-/m1/s1
Standard InChI Key: ONQFGSNYXHLWKG-DRWORNMOSA-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: 476.54 | Molecular Weight (Monoisotopic): 476.1148 | AlogP: -1.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 191.78 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.90 | CX Basic pKa: 4.92 | CX LogP: -1.81 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 0.59 |
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):