| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213408
Max Phase: Preclinical
Molecular Formula: C30H54O3
Molecular Weight: 462.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
Standard InChI: InChI=1S/C30H54O3/c1-20(10-9-15-25(2,3)32)21-13-16-28(7)23-12-11-22-26(4,5)24(31)14-17-29(22,8)30(23,33)19-18-27(21,28)6/h20-24,31-33H,9-19H2,1-8H3/t20-,21-,22+,23+,24+,27-,28+,29+,30-/m1/s1
Standard InChI Key: YCZKFADXPQKXIO-VUFDTFQMSA-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: 462.76 | Molecular Weight (Monoisotopic): 462.4073 | AlogP: 6.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.58 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: 2.59 |
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):