ID: ALA4544182
Chembl Id: CHEMBL4544182
PubChem CID: 155552350
Max Phase: Preclinical
Molecular Formula: C17H20N8O7S
Molecular Weight: 480.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2cc(C3CC3)n[nH]2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H20N8O7S/c18-14-11-15(20-5-19-14)25(6-21-11)17-13(27)12(26)10(32-17)4-31-33(29,30)24-16(28)9-3-8(22-23-9)7-1-2-7/h3,5-7,10,12-13,17,26-27H,1-2,4H2,(H,22,23)(H,24,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
Standard InChI Key: YFGZGSYHGKYLBA-CNEMSGBDSA-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: 480.46 | Molecular Weight (Monoisotopic): 480.1176 | AlogP: -1.68 | #Rotatable Bonds: 7 |
| 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: -2.69 | CX LogD: -2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.11 |
| 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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