| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3728505
Max Phase: Preclinical
Molecular Formula: C28H29F3N2
Molecular Weight: 450.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccccc1CN[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C28H29F3N2/c29-28(30,31)24-14-8-7-13-23(24)19-32-26-22-15-17-33(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,32H,15-19H2/t26-,27?/m1/s1
Standard InChI Key: SJOKZBTYGQAZNH-AVJYQCBHSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X1 365 Activities
Associated Targets(non-human)
Mas-related G-protein coupled receptor member X1 44 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 450.55 | Molecular Weight (Monoisotopic): 450.2283 | AlogP: 6.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 6.36 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -0.17 |
References
| 1. (2012) Methods and compositions for treating or preventing pruritis, |
Source
Source(1):