| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216856
Max Phase: Preclinical
Molecular Formula: C30H51NO4
Molecular Weight: 489.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C1\CC[C@]2(C)C3=C(CC[C@H]2C1(CO)CO)[C@]1(C)CC[C@H]([C@H](C)CCCC(C)(C)O)C1CC3
Standard InChI: InChI=1S/C30H51NO4/c1-20(8-7-15-27(2,3)34)21-13-16-28(4)22(21)9-10-24-23(28)11-12-25-29(24,5)17-14-26(31-35-6)30(25,18-32)19-33/h20-22,25,32-34H,7-19H2,1-6H3/b31-26+/t20-,21-,22?,25-,28-,29-/m1/s1
Standard InChI Key: ABYZUMJFOAHJMN-MNXUHPCQSA-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: 489.74 | Molecular Weight (Monoisotopic): 489.3818 | AlogP: 5.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.09 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 2.08 |
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):