| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877820
Max Phase: Preclinical
Molecular Formula: C14H9ClF3NO3
Molecular Weight: 331.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)n1
Standard InChI: InChI=1S/C14H9ClF3NO3/c15-10-6-8(14(16,17)18)4-5-12(10)22-7-9-2-1-3-11(19-9)13(20)21/h1-6H,7H2,(H,20,21)
Standard InChI Key: VPEALDXYZUXRGR-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: 331.68 | Molecular Weight (Monoisotopic): 331.0223 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| 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: 0.95 | CX Basic pKa: 4.97 | CX LogP: 2.67 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -1.53 |
References
| 1. (2020) Modulators of mas-related g-protein receptor x4 and related products and methods, |
Source
Source(1):