| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5071695
Max Phase: Preclinical
Molecular Formula: C22H22F3N5O2
Molecular Weight: 445.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(-c2cc(NC(=O)N3CCN(c4ccc(O)cc4)CC3)cc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C22H22F3N5O2/c1-15-13-30(14-26-15)19-11-16(22(23,24)25)10-17(12-19)27-21(32)29-8-6-28(7-9-29)18-2-4-20(31)5-3-18/h2-5,10-14,31H,6-9H2,1H3,(H,27,32)
Standard InChI Key: FDVXVQQURZDNPY-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: 445.45 | Molecular Weight (Monoisotopic): 445.1726 | AlogP: 4.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.30 | CX Basic pKa: 5.92 | CX LogP: 3.53 | CX LogD: 3.52 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -1.70 |
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):