| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198453
Max Phase: Preclinical
Molecular Formula: C32H40O3
Molecular Weight: 472.67
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
Standard InChI: InChI=1S/C32H40O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,28-29,33H,1-6,9,14,19-23H2,(H,34,35)/t28?,29-,32+/m1/s1
Standard InChI Key: YGTFMMNUBBGVSN-WFNDOTKZSA-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: | 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: 472.67 | Molecular Weight (Monoisotopic): 472.2977 | AlogP: 7.91 | #Rotatable Bonds: 13 |
| 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: 7.50 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 0.91 |
References
| 1. Cato ML, Cornelison JL, Spurlin RM, Courouble VV, Patel AB, Flynn AR, Johnson AM, Okafor CD, Frank F, D'Agostino EH, Griffin PR, Jui NT, Ortlund EA.. (2022) Differential Modulation of Nuclear Receptor LRH-1 through Targeting Buried and Surface Regions of the Binding Pocket., 65 (9.0): [PMID:35503419] [10.1021/acs.jmedchem.2c00235] |
Source
Source(1):