ID: ALA4454751
Chembl Id: CHEMBL4454751
PubChem CID: 155523666
Max Phase: Preclinical
Molecular Formula: C19H30N6O8S
Molecular Weight: 502.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)[C@@H](OC)[C@H](OC)C(C)C)O1
Standard InChI: InChI=1S/C19H30N6O8S/c1-10(2)15(30-4)16(31-5)19(27)24-34(28,29)32-7-12-11(26)6-13(33-12)25-9-23-14-17(20-3)21-8-22-18(14)25/h8-13,15-16,26H,6-7H2,1-5H3,(H,24,27)(H,20,21,22)/t11-,12+,13+,15+,16-/m0/s1
Standard InChI Key: RGTSJCHVVHWTSM-HGYYMRRCSA-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: 502.55 | Molecular Weight (Monoisotopic): 502.1846 | AlogP: -0.42 | #Rotatable Bonds: 11 |
| Polar Surface Area: 176.02 | Molecular Species: ACID | HBA: 13 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.68 | CX Basic pKa: 4.79 | CX LogP: -1.36 | CX LogD: -1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.50 |
| 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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