| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452517
Max Phase: Preclinical
Molecular Formula: C42H40ClN3O5S
Molecular Weight: 734.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: S=c1[nH]nc(-c2ccc(Cl)cc2)n1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Standard InChI: InChI=1S/C42H40ClN3O5S/c43-35-23-21-34(22-24-35)40-44-45-42(52)46(40)37-39(49-27-32-17-9-3-10-18-32)38(48-26-31-15-7-2-8-16-31)36(29-47-25-30-13-5-1-6-14-30)51-41(37)50-28-33-19-11-4-12-20-33/h1-24,36-39,41H,25-29H2,(H,45,52)/t36-,37-,38-,39-,41-/m1/s1
Standard InChI Key: HNGGIBKIQXHHPV-FXGFHCDTSA-N
Associated Targets(Human)
Acetylcholine receptor protein epsilon chain 95 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 734.32 | Molecular Weight (Monoisotopic): 733.2377 | AlogP: 9.13 | #Rotatable Bonds: 15 |
| Polar Surface Area: 79.76 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.72 | CX Basic pKa: | CX LogP: 10.07 | CX LogD: 9.91 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: -0.30 |
References
| 1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP.. (2019) Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships., 180 [PMID:31352246] [10.1016/j.ejmech.2019.07.059] |
Source
Source(1):