| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277988
Max Phase: Preclinical
Molecular Formula: C23H25N3O2
Molecular Weight: 375.47
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccc(-c2cccc(-c3ccn(CCN4CCOCC4)n3)c2)c1
Standard InChI: InChI=1S/C23H25N3O2/c1-18(27)19-4-2-5-20(16-19)21-6-3-7-22(17-21)23-8-9-26(24-23)11-10-25-12-14-28-15-13-25/h2-9,16-17H,10-15H2,1H3
Standard InChI Key: SLRQICGVSRRRDI-UHFFFAOYSA-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: 375.47 | Molecular Weight (Monoisotopic): 375.1947 | AlogP: 3.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 3.44 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.57 |
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):