| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA145103
Max Phase: Preclinical
Molecular Formula: C28H28N2O
Molecular Weight: 408.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C28H28N2O/c29-19-21-11-13-22(14-12-21)20-31-28-25-15-17-30(18-16-25)27(28)26(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25-28H,15-18,20H2
Standard InChI Key: VXGPTRVARWWDQI-UHFFFAOYSA-N
Associated Targets(Human)
Neurokinin 1 receptor 6273 Activities
Mas-related G-protein coupled receptor member X1 365 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 408.55 | Molecular Weight (Monoisotopic): 408.2202 | AlogP: 5.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 5.65 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.02 |
References
| 1. Swain CJ, Seward EM, Cascieri MA, Fong TM, Herbert R, MacIntyre DE, Merchant KJ, Owen SN, Owens AP, Sabin V.. (1995) Identification of a series of 3-(benzyloxy)-1-azabicyclo[2.2.2]octane human NK1 antagonists., 38 (24): [PMID:7490729] [10.1021/jm00024a007] |
| 2. (2012) Methods and compositions for treating or preventing pruritis, |
Source
Source(2):