| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870947
Max Phase: Preclinical
Molecular Formula: C17H12F3NO3
Molecular Weight: 335.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(F)(F)F)ccc1OCc1cc(C#N)cc(C(=O)O)c1
Standard InChI: InChI=1S/C17H12F3NO3/c1-10-4-14(17(18,19)20)2-3-15(10)24-9-12-5-11(8-21)6-13(7-12)16(22)23/h2-7H,9H2,1H3,(H,22,23)
Standard InChI Key: AOLFGAICWOURJE-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: 335.28 | Molecular Weight (Monoisotopic): 335.0769 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.32 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.24 |
References
| 1. (2020) Modulators of mas-related g-protein receptor x4 and related products and methods, |
Source
Source(1):