ID: ALA4558291
Chembl Id: CHEMBL4558291
PubChem CID: 155557722
Max Phase: Preclinical
Molecular Formula: C17H26N6O8S
Molecular Weight: 474.50
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[C@@H]1O)[C@H](O)C(C)C
Standard InChI: InChI=1S/C17H26N6O8S/c1-8(2)13(25)14(29-3)17(26)22-32(27,28)30-5-10-9(24)4-11(31-10)23-7-21-12-15(18)19-6-20-16(12)23/h6-11,13-14,24-25H,4-5H2,1-3H3,(H,22,26)(H2,18,19,20)/t9-,10+,11+,13+,14-/m0/s1
Standard InChI Key: HGTYVGJOFFDOPF-LZFBMIIGSA-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: 474.50 | Molecular Weight (Monoisotopic): 474.1533 | AlogP: -1.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 201.01 | Molecular Species: ACID | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 4.94 | CX LogP: -2.43 | CX LogD: -2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: 0.71 |
| 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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