| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524837
Max Phase: Preclinical
Molecular Formula: C16H22N6O7S
Molecular Weight: 442.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)/C=C/C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H22N6O7S/c1-8(2)3-4-10(23)21-30(26,27)28-5-9-12(24)13(25)16(29-9)22-7-20-11-14(17)18-6-19-15(11)22/h3-4,6-9,12-13,16,24-25H,5H2,1-2H3,(H,21,23)(H2,17,18,19)/b4-3+/t9-,12-,13-,16-/m1/s1
Standard InChI Key: NTKQDRUMEBNCAO-VBFIWONVSA-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: 442.45 | Molecular Weight (Monoisotopic): 442.1271 | AlogP: -1.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 191.78 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 4.02 | CX LogP: -1.63 | CX LogD: -1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 0.91 |
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):