| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212431
Max Phase: Preclinical
Molecular Formula: C31H53NO2
Molecular Weight: 471.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C1\CC[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/C31H53NO2/c1-21(11-10-17-27(2,3)33)22-14-19-31(8)24-12-13-25-28(4,5)26(32-34-9)16-18-29(25,6)23(24)15-20-30(22,31)7/h21-22,25,33H,10-20H2,1-9H3/b32-26+/t21-,22-,25+,29-,30-,31+/m1/s1
Standard InChI Key: PGKXZVZAFIFQNS-ASTRDOPUSA-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: 471.77 | Molecular Weight (Monoisotopic): 471.4076 | AlogP: 8.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.82 | 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: 3.50 | CX LogP: 7.59 | CX LogD: 7.59 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: 2.73 |
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):