| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088898
Max Phase: Preclinical
Molecular Formula: C19H16ClF3N4O2
Molecular Weight: 424.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)Nc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H16ClF3N4O2/c1-10-8-27(9-25-10)13-4-11(19(21,22)23)3-12(5-13)26-18(28)14-6-15(20)16(24)7-17(14)29-2/h3-9H,24H2,1-2H3,(H,26,28)
Standard InChI Key: SCCHLRHBQIANEW-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: 424.81 | Molecular Weight (Monoisotopic): 424.0914 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.91 | CX LogP: 3.45 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.76 |
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):