| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645796
Max Phase: Preclinical
Molecular Formula: C20H30N2O2S
Molecular Weight: 362.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCC1=C(c2ccccc2)[C@@H]2CC[C@H](NS(N)(=O)=O)[C@@H]2C1
Standard InChI: InChI=1S/C20H30N2O2S/c1-2-3-4-6-11-16-14-18-17(12-13-19(18)22-25(21,23)24)20(16)15-9-7-5-8-10-15/h5,7-10,17-19,22H,2-4,6,11-14H2,1H3,(H2,21,23,24)/t17-,18-,19+/m1/s1
Standard InChI Key: RYJYBNIQBMJTFO-QRVBRYPASA-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: 362.54 | Molecular Weight (Monoisotopic): 362.2028 | AlogP: 4.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: 0.35 |
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):