ID: ALA4587945
Chembl Id: CHEMBL4587945
PubChem CID: 155567411
Max Phase: Preclinical
Molecular Formula: C18H24N8O7S
Molecular Weight: 496.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[nH]n1
Standard InChI: InChI=1S/C18H24N8O7S/c1-18(2,3)10-4-8(23-24-10)16(29)25-34(30,31)32-5-9-12(27)13(28)17(33-9)26-7-22-11-14(19)20-6-21-15(11)26/h4,6-7,9,12-13,17,27-28H,5H2,1-3H3,(H,23,24)(H,25,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1
Standard InChI Key: GPMWQBYRXAUTRB-DMEFTLKTSA-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: 496.51 | Molecular Weight (Monoisotopic): 496.1489 | AlogP: -1.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 220.46 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.86 | CX Basic pKa: 4.92 | CX LogP: -1.67 | CX LogD: -1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: 0.05 |
| 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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