| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205680
Max Phase: Preclinical
Molecular Formula: C26H26F4N4O5S
Molecular Weight: 582.58
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2F)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CS(C)(=O)=O)c2)C1
Standard InChI: InChI=1S/C26H26F4N4O5S/c1-15(24(35)33-23-6-4-19(12-31-23)39-22-5-3-18(27)10-21(22)28)34-8-7-26(29,30)20(13-34)16-9-17(14-40(2,37)38)25(36)32-11-16/h3-6,9-12,15,20H,7-8,13-14H2,1-2H3,(H,32,36)(H,31,33,35)/t15-,20+/m0/s1
Standard InChI Key: XVYUTJXUHASOSR-MGPUTAFESA-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: 582.58 | Molecular Weight (Monoisotopic): 582.1560 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.55 | CX Basic pKa: 5.18 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.39 | Np Likeness Score: -1.21 |
References
| 1. Sabnis RW.. (2022) Novel MRGX2 Antagonists for Treating Diseases., 13 (7.0): [PMID:35928854] [10.1021/acsmedchemlett.2c00262] |
Source
Source(1):