ID: ALA4453375
Chembl Id: CHEMBL4453375
PubChem CID: 155523102
Max Phase: Preclinical
Molecular Formula: C17H25ClN6O7S
Molecular Weight: 492.94
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](Cl)CC(C)C)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H25ClN6O7S/c1-8(2)4-9(18)16(27)23-32(28,29)30-5-10-12(25)13(26)17(31-10)24-7-22-11-14(19-3)20-6-21-15(11)24/h6-10,12-13,17,25-26H,4-5H2,1-3H3,(H,23,27)(H,19,20,21)/t9-,10+,12+,13+,17+/m0/s1
Standard InChI Key: PSJIECOYAZMDHK-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: 492.94 | Molecular Weight (Monoisotopic): 492.1194 | AlogP: -0.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 177.79 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.84 | CX Basic pKa: 4.77 | CX LogP: -1.11 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: 0.51 |
| 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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