ID: ALA4558699
Chembl Id: CHEMBL4558699
PubChem CID: 155557751
Max Phase: Preclinical
Molecular Formula: C17H26N6O9S
Molecular Weight: 490.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CO[C@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H](O)C(C)C
Standard InChI: InChI=1S/C17H26N6O9S/c1-7(2)10(24)13(30-3)16(27)22-33(28,29)31-4-8-11(25)12(26)17(32-8)23-6-21-9-14(18)19-5-20-15(9)23/h5-8,10-13,17,24-26H,4H2,1-3H3,(H,22,27)(H2,18,19,20)/t8-,10-,11-,12-,13+,17-/m1/s1
Standard InChI Key: OBUGKYMCDQYLTL-RVGFQVOCSA-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: 490.50 | Molecular Weight (Monoisotopic): 490.1482 | AlogP: -2.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 221.24 | Molecular Species: ACID | HBA: 14 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 4.92 | CX LogP: -3.31 | CX LogD: -2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.24 | Np Likeness Score: 0.92 |
| 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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