| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210569
Max Phase: Preclinical
Molecular Formula: C31H51NO
Molecular Weight: 453.76
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)CCC=C(C)C)[C@@]1(C)CC3
Standard InChI: InChI=1S/C31H51NO/c1-21(2)11-10-12-22(3)23-15-19-31(8)25-13-14-26-28(4,5)27(32-33-9)17-18-29(26,6)24(25)16-20-30(23,31)7/h11,22-23,26H,10,12-20H2,1-9H3/b32-27+/t22-,23-,26+,29-,30-,31+/m1/s1
Standard InChI Key: HWBFBMJOWMNMTH-KBLZBFKGSA-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: 453.76 | Molecular Weight (Monoisotopic): 453.3971 | AlogP: 9.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.50 | CX LogP: 8.66 | CX LogD: 8.66 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 3.01 |
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):