| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082019
Max Phase: Preclinical
Molecular Formula: C24H21F3N4O
Molecular Weight: 438.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cc(NC(=O)C3CCc4[nH]c5ccccc5c4C3)cc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C24H21F3N4O/c1-14-12-31(13-28-14)18-10-16(24(25,26)27)9-17(11-18)29-23(32)15-6-7-22-20(8-15)19-4-2-3-5-21(19)30-22/h2-5,9-13,15,30H,6-8H2,1H3,(H,29,32)
Standard InChI Key: XVVQWWVLPIXRMQ-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: 438.45 | Molecular Weight (Monoisotopic): 438.1667 | AlogP: 5.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 5.91 | CX LogP: 4.72 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.36 |
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):