| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077720
Max Phase: Preclinical
Molecular Formula: C13H12F3N3O
Molecular Weight: 283.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H12F3N3O/c1-8-6-19(7-17-8)12-4-10(13(14,15)16)3-11(5-12)18-9(2)20/h3-7H,1-2H3,(H,18,20)
Standard InChI Key: STAXZUKVPCPDHS-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: 283.25 | Molecular Weight (Monoisotopic): 283.0932 | AlogP: 3.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 5.91 | CX LogP: 1.98 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.92 |
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):