| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287571
Chembl Id: CHEMBL5287571
Max Phase: Preclinical
Molecular Formula: C41H68N2O7
Molecular Weight: 701.00
Associated Items:
Names and Identifiers
Canonical SMILES: CCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
Standard InChI: InChI=1S/C41H68N2O7/c1-10-30(44)50-35(37(5,6)46)26-19-24(2)32-33(48-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)23-41(28,40)16-15-38(32,39)7)49-31-22-43(17-18-47-31)25-20-42(9)21-25/h24-29,31-35,45-46H,10-23H2,1-9H3/t24-,26-,27+,28+,29+,31+,32+,33+,34+,35+,38-,39-,40-,41+/m1/s1
Standard InChI Key: WUGZXKLWWMNOBR-DXVDGACZSA-N
Alternative Forms
Associated Targets(Human)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 701.00 | Molecular Weight (Monoisotopic): 700.5027 | AlogP: 5.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 6.96 | CX LogP: 5.08 | CX LogD: 4.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 50 | QED Weighted: 0.35 | Np Likeness Score: 2.06 |
References
| 1. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):