ID: ALA4451441
Chembl Id: CHEMBL4451441
PubChem CID: 155522313
Max Phase: Preclinical
Molecular Formula: C17H27N7O7S
Molecular Weight: 473.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN[C@@H](CC(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/C17H27N7O7S/c1-8(2)4-9(19-3)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(18)20-6-21-15(11)24/h6-10,12-13,17,19,25-26H,4-5H2,1-3H3,(H,23,27)(H2,18,20,21)/t9-,10+,12+,13+,17+/m0/s1
Standard InChI Key: RSKUABDTMFVHQY-LVTXOYHOSA-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: 473.51 | Molecular Weight (Monoisotopic): 473.1693 | AlogP: -1.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 203.81 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.34 | CX Basic pKa: 8.77 | CX LogP: -2.38 | CX LogD: -2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: 0.76 |
| 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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