| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286913
Max Phase: Preclinical
Molecular Formula: C21H28N6
Molecular Weight: 364.50
Associated Items:
Representations
Canonical SMILES: Cc1nc(N(C)C)nc(-c2cccc(-c3ccn(CCN(C)C)n3)c2)c1C
Standard InChI: InChI=1S/C21H28N6/c1-15-16(2)22-21(26(5)6)23-20(15)18-9-7-8-17(14-18)19-10-11-27(24-19)13-12-25(3)4/h7-11,14H,12-13H2,1-6H3
Standard InChI Key: SVOZAMOPQXHFML-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: 364.50 | Molecular Weight (Monoisotopic): 364.2375 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.68 | CX LogP: 3.99 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.72 |
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):