| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644327
Max Phase: Preclinical
Molecular Formula: C32H43NO3
Molecular Weight: 489.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C32H43NO3/c1-33(27-18-12-8-13-19-27)24-32-22-21-29(34)28(32)23-26(31(32)25-15-10-7-11-16-25)17-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-16,18-19,28-29,34H,2-6,9,14,17,20-24H2,1H3,(H,35,36)/t28-,29+,32-/m0/s1
Standard InChI Key: NHGHHCUVTALBNH-LBRLCBGXSA-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: 489.70 | Molecular Weight (Monoisotopic): 489.3243 | AlogP: 7.33 | #Rotatable Bonds: 14 |
| Polar Surface Area: 60.77 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.89 | CX Basic pKa: 5.84 | CX LogP: 6.01 | CX LogD: 4.75 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 0.57 |
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):