| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218029
Max Phase: Preclinical
Molecular Formula: C30H50O4
Molecular Weight: 474.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@]34CC[C@H]5C(C)(C)OC(=O)CC[C@]5(C)[C@]3(CC[C@]12C)O4
Standard InChI: InChI=1S/C30H50O4/c1-20(10-9-14-24(2,3)32)21-11-16-28(8)26(21,6)18-19-29-27(7)15-13-23(31)33-25(4,5)22(27)12-17-30(28,29)34-29/h20-22,32H,9-19H2,1-8H3/t20-,21-,22+,26-,27+,28-,29+,30+/m1/s1
Standard InChI Key: FIEDBHPJMKQCDF-WTBBWISXSA-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: 474.73 | Molecular Weight (Monoisotopic): 474.3709 | AlogP: 6.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: 2.47 |
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):