ID: ALA4474086
Chembl Id: CHEMBL4474086
PubChem CID: 155536785
Max Phase: Preclinical
Molecular Formula: C16H26N8O6S
Molecular Weight: 458.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1N
Standard InChI: InChI=1S/C16H26N8O6S/c1-7(2)3-8(17)15(26)23-31(27,28)29-4-9-10(18)12(25)16(30-9)24-6-22-11-13(19)20-5-21-14(11)24/h5-10,12,16,25H,3-4,17-18H2,1-2H3,(H,23,26)(H2,19,20,21)/t8-,9+,10+,12+,16+/m0/s1
Standard InChI Key: GDAJNHOKLKREIA-GBPQWNHNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.50 | Molecular Weight (Monoisotopic): 458.1696 | AlogP: -2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 223.59 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 8.90 | CX LogP: -2.74 | CX LogD: -2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: 0.58 |
| 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] |
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