ID: ALA4549574
Chembl Id: CHEMBL4549574
PubChem CID: 155550470
Max Phase: Preclinical
Molecular Formula: C16H25N7O6S
Molecular Weight: 443.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
Standard InChI: InChI=1S/C16H25N7O6S/c1-8(2)3-9(17)16(25)22-30(26,27)28-5-11-10(24)4-12(29-11)23-7-21-13-14(18)19-6-20-15(13)23/h6-12,24H,3-5,17H2,1-2H3,(H,22,25)(H2,18,19,20)/t9-,10-,11+,12+/m0/s1
Standard InChI Key: HTADYCOQJLUUJB-NNYUYHANSA-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: 443.49 | Molecular Weight (Monoisotopic): 443.1587 | AlogP: -1.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 197.57 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 6.80 | CX LogP: -1.74 | CX LogD: -1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.38 | 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] |
Source(1):
