ID: ALA5079729
Chembl Id: CHEMBL5079729
PubChem CID: 166627378
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O2
Molecular Weight: 425.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cn(-c2cc(NC(=O)COc3cccc4ccccc34)cc(C(F)(F)F)c2)cn1
Standard InChI: InChI=1S/C23H18F3N3O2/c1-15-12-29(14-27-15)19-10-17(23(24,25)26)9-18(11-19)28-22(30)13-31-21-8-4-6-16-5-2-3-7-20(16)21/h2-12,14H,13H2,1H3,(H,28,30)
Standard InChI Key: HPYBRQZUICMHHX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.41 | Molecular Weight (Monoisotopic): 425.1351 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 5.91 | CX LogP: 4.49 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.76 |
| 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(1):
