| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218698
Max Phase: Preclinical
Molecular Formula: C32H54O3
Molecular Weight: 486.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CC3
Standard InChI: InChI=1S/C32H54O3/c1-21(11-10-17-28(3,4)34)23-14-19-32(9)25-12-13-26-29(5,6)27(35-22(2)33)16-18-30(26,7)24(25)15-20-31(23,32)8/h21,23,26-27,34H,10-20H2,1-9H3/t21-,23-,26+,27+,30-,31-,32+/m1/s1
Standard InChI Key: LIAVDDQFAHEVSE-RDXQEYJHSA-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: 486.78 | Molecular Weight (Monoisotopic): 486.4073 | AlogP: 8.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 3.03 |
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):