| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191640
Max Phase: Preclinical
Molecular Formula: C25H24F3N3O3
Molecular Weight: 471.48
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)C1CCC(F)(F)C(c2ccc(=O)[nH]c2)C1
Standard InChI: InChI=1S/C25H24F3N3O3/c1-15(16-10-11-25(27,28)21(12-16)17-2-9-23(32)30-13-17)24(33)31-22-8-7-20(14-29-22)34-19-5-3-18(26)4-6-19/h2-9,13-16,21H,10-12H2,1H3,(H,30,32)(H,29,31,33)
Standard InChI Key: PXTGCCQQYUKLIU-UHFFFAOYSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X2 67 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 471.48 | Molecular Weight (Monoisotopic): 471.1770 | AlogP: 5.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.09 | CX Basic pKa: 3.34 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.60 |
References
| 1. Sabnis RW.. (2022) Novel MRGX2 Antagonists for Treating Diseases., 13 (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262] |
Source
Source(1):