| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5089826
Max Phase: Preclinical
Molecular Formula: C27H24F3N3O
Molecular Weight: 463.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cc(NC(=O)CCCc3ccc(-c4ccccc4)cc3)cc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C27H24F3N3O/c1-19-17-33(18-31-19)25-15-23(27(28,29)30)14-24(16-25)32-26(34)9-5-6-20-10-12-22(13-11-20)21-7-3-2-4-8-21/h2-4,7-8,10-18H,5-6,9H2,1H3,(H,32,34)
Standard InChI Key: CNZYMZYMPUIDOF-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 2 group E member 1 116 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: 463.50 | Molecular Weight (Monoisotopic): 463.1871 | AlogP: 6.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 5.91 | CX LogP: 6.35 | CX LogD: 6.34 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.35 |
References
| 1. Faudone G, Zhubi R, Celik F, Knapp S, Chaikuad A, Heering J, Merk D.. (2022) Design of a Potent TLX Agonist by Rational Fragment Fusion., 65 (3.0): [PMID:34989568] [10.1021/acs.jmedchem.1c01757] |
Source
Source(1):