| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4638625
Max Phase: Preclinical
Molecular Formula: C24H34O3
Molecular Weight: 370.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCCCCCCC1=C(c2ccccc2)[C@@H]2CC[C@@H](O)[C@@H]2C1
Standard InChI: InChI=1S/C24H34O3/c25-22-16-15-20-21(22)17-19(24(20)18-11-8-6-9-12-18)13-7-4-2-1-3-5-10-14-23(26)27/h6,8-9,11-12,20-22,25H,1-5,7,10,13-17H2,(H,26,27)/t20-,21-,22-/m1/s1
Standard InChI Key: XHGQPWNEKVEEHF-YPAWHYETSA-N
Associated Targets(Human)
Orphan nuclear receptor LRH-1 736 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 370.53 | Molecular Weight (Monoisotopic): 370.2508 | AlogP: 5.83 | #Rotatable Bonds: 11 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.95 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: 0.97 |
References
| 1. Cornelison JL, Cato ML, Johnson AM, D'Agostino EH, Melchers D, Patel AB, Mays SG, Houtman R, Ortlund EA, Jui NT.. (2020) Development of a new class of liver receptor homolog-1 (LRH-1) agonists by photoredox conjugate addition., 30 (16): [PMID:32631515] [10.1016/j.bmcl.2020.127293] |
Source
Source(1):