| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858820
Max Phase: Preclinical
Molecular Formula: C16H13ClF3NO3
Molecular Weight: 359.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
Standard InChI: InChI=1S/C16H13ClF3NO3/c1-2-9-5-11(21-13(6-9)15(22)23)8-24-14-4-3-10(7-12(14)17)16(18,19)20/h3-7H,2,8H2,1H3,(H,22,23)
Standard InChI Key: UNHAKUSQBBXQSU-UHFFFAOYSA-N
Associated Targets(Human)
MRGPRX4 Tchem Mas-related G-protein coupled receptor member X4 (415 Activities)
Molecule Features
| 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 |
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: 359.73 | Molecular Weight (Monoisotopic): 359.0536 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.96 | CX Basic pKa: 5.08 | CX LogP: 3.54 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.27 |
References
| 1. (2020) Modulators of mas-related g-protein receptor x4 and related products and methods, |
Source
Source(1):