| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212968
Max Phase: Preclinical
Molecular Formula: C32H54O4
Molecular Weight: 502.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OCC(=O)O)C(C)(C)[C@@H]1CC3
Standard InChI: InChI=1S/C32H54O4/c1-21(10-9-16-28(2,3)35)22-13-18-32(8)24-11-12-25-29(4,5)26(36-20-27(33)34)15-17-30(25,6)23(24)14-19-31(22,32)7/h21-22,25-26,35H,9-20H2,1-8H3,(H,33,34)/t21-,22-,25+,26+,30-,31-,32+/m1/s1
Standard InChI Key: GVKJVYFJXDOWGD-GJDKCOEZSA-N
Associated Targets(Human)
Alpha-crystallin B chain 132 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 502.78 | Molecular Weight (Monoisotopic): 502.4022 | AlogP: 7.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.21 | CX Basic pKa: | CX LogP: 6.76 | CX LogD: 3.73 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 2.66 |
References
| 1. Yang X, Chen XJ, Yang Z, Xi YB, Wang L, Wu Y, Yan YB, Rao Y.. (2018) Synthesis, Evaluation, and Structure-Activity Relationship Study of Lanosterol Derivatives To Reverse Mutant-Crystallin-Induced Protein Aggregation., 61 (19): [PMID:30153006] [10.1021/acs.jmedchem.8b00705] |
Source
Source(1):