| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205183
Max Phase: Preclinical
Molecular Formula: C27H30F3N5O4
Molecular Weight: 545.56
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2c[nH]c(=O)c(CNCCO)c2)C1
Standard InChI: InChI=1S/C27H30F3N5O4/c1-17(25(37)34-24-7-6-22(15-32-24)39-21-4-2-20(28)3-5-21)35-10-8-27(29,30)23(16-35)18-12-19(13-31-9-11-36)26(38)33-14-18/h2-7,12,14-15,17,23,31,36H,8-11,13,16H2,1H3,(H,33,38)(H,32,34,37)
Standard InChI Key: HUNCOHOXANXUCG-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: 545.56 | Molecular Weight (Monoisotopic): 545.2250 | AlogP: 3.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 119.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.86 | CX Basic pKa: 8.49 | CX LogP: 1.79 | CX LogD: 0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.89 |
References
| 1. Sabnis RW.. (2022) Novel MRGX2 Antagonists for Treating Diseases., 13 (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262] |
Source
Source(1):