| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271417
Max Phase: Preclinical
Molecular Formula: C28H34O
Molecular Weight: 386.58
Associated Items:
Representations
Canonical SMILES: C=C(c1ccccc1)[C@]12CC[C@H](O)[C@H]1CC(CCCCCC)=C2c1ccccc1
Standard InChI: InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m1/s1
Standard InChI Key: ZFXMYHPLTQTTFW-FULLSBAXSA-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: 386.58 | Molecular Weight (Monoisotopic): 386.2610 | AlogP: 7.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.05 | CX LogD: 7.05 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 1.01 |
References
| 1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D.. (2021) The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators., 64 (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663] |
Source
Source(1):