| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204738
Max Phase: Preclinical
Molecular Formula: C25H27F2N5O3
Molecular Weight: 483.52
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc(Oc2ccccc2)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CN)c2)C1
Standard InChI: InChI=1S/C25H27F2N5O3/c1-16(23(33)31-22-8-7-20(14-29-22)35-19-5-3-2-4-6-19)32-10-9-25(26,27)21(15-32)18-11-17(12-28)24(34)30-13-18/h2-8,11,13-14,16,21H,9-10,12,15,28H2,1H3,(H,30,34)(H,29,31,33)/t16?,21-/m1/s1
Standard InChI Key: XCBDHDDHNHUKQZ-CAWMZFRYSA-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: 483.52 | Molecular Weight (Monoisotopic): 483.2082 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 8.54 | CX LogP: 1.91 | CX LogD: 0.68 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.82 |
References
| 1. Sabnis RW.. (2022) Novel MRGX2 Antagonists for Treating Diseases., 13 (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262] |
Source
Source(1):