| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867400
Max Phase: Preclinical
Molecular Formula: C14H9Cl3O3
Molecular Weight: 331.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1
Standard InChI: InChI=1S/C14H9Cl3O3/c15-10-4-5-11(13(17)12(10)16)20-7-8-2-1-3-9(6-8)14(18)19/h1-6H,7H2,(H,18,19)
Standard InChI Key: BWVVXJGGTAVJTR-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: 331.58 | Molecular Weight (Monoisotopic): 329.9617 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.02 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.75 |
References
| 1. (2020) Modulators of mas-related g-protein receptor x4 and related products and methods, |
Source
Source(1):