| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454974
Max Phase: Preclinical
Molecular Formula: C24H17BrN4O
Molecular Weight: 457.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc2ccccc2[nH]1)c1cc(-c2ccccn2)nc2ccc(Br)cc12
Standard InChI: InChI=1S/C24H17BrN4O/c25-16-8-9-21-18(12-16)19(13-23(29-21)22-7-3-4-10-26-22)24(30)27-14-17-11-15-5-1-2-6-20(15)28-17/h1-13,28H,14H2,(H,27,30)
Standard InChI Key: GBJIMRMDKCTIDZ-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: 457.33 | Molecular Weight (Monoisotopic): 456.0586 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.94 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.39 |
References
| 1. (2018) Compositions and methods for treating g protein coupled receptor mediated conditions, |
Source
Source(1):