| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637563
Max Phase: Preclinical
Molecular Formula: C28H39N3O2S
Molecular Weight: 481.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCC1=C(c2ccccc2)[C@]2(CN(C)c3ccccc3)CC[C@H](NS(N)(=O)=O)[C@@H]2C1
Standard InChI: InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1
Standard InChI Key: HMKCOKHJISOEPL-NSVAZKTRSA-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: 481.71 | Molecular Weight (Monoisotopic): 481.2763 | AlogP: 5.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.87 | CX Basic pKa: 5.78 | CX LogP: 5.46 | CX LogD: 5.45 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: 0.01 |
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):