| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216491
Max Phase: Preclinical
Molecular Formula: C27H45NO2
Molecular Weight: 415.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CC/C=N/O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Standard InChI: InChI=1S/C27H45NO2/c1-18(8-7-17-28-30)19-11-15-27(6)21-9-10-22-24(2,3)23(29)13-14-25(22,4)20(21)12-16-26(19,27)5/h17-19,22-23,29-30H,7-16H2,1-6H3/b28-17+/t18-,19-,22+,23+,25-,26-,27+/m1/s1
Standard InChI Key: MFNGKLVKGGZREY-KKAONOSGSA-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: 415.66 | Molecular Weight (Monoisotopic): 415.3450 | AlogP: 6.97 | #Rotatable Bonds: 4 |
| 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: 11.03 | CX Basic pKa: 3.10 | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 3.14 |
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):