ID: ALA4468390
Chembl Id: CHEMBL4468390
Cas Number: 34698-88-9
PubChem CID: 441108
Max Phase: Preclinical
Molecular Formula: C28H50O10
Molecular Weight: 546.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
Standard InChI: InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1
Standard InChI Key: WWWXDCNRNMZGEN-UPOWUTDQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 546.70 | Molecular Weight (Monoisotopic): 546.3404 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 162.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.88 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.33 | Np Likeness Score: 1.91 |
| 1. Srinivasan B, Zhou H, Mitra S, Skolnick J.. (2016) Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway., 24 (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019] |
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