| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217386
Max Phase: Preclinical
Molecular Formula: C30H51NO2
Molecular Weight: 457.74
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(=N\O)C(C)(C)[C@@H]1CC3
Standard InChI: InChI=1S/C30H51NO2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31-33)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24,32-33H,9-19H2,1-8H3/b31-25+/t20-,21-,24+,28-,29-,30+/m1/s1
Standard InChI Key: NBGXYTFYBCIBBT-ZOIGPTKSSA-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: 457.74 | Molecular Weight (Monoisotopic): 457.3920 | AlogP: 8.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.35 | CX Basic pKa: 2.27 | CX LogP: 7.21 | CX LogD: 7.21 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: 2.80 |
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):