| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3732603
Max Phase: Preclinical
Molecular Formula: C27H27N3O4
Molecular Weight: 457.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C27H27N3O4/c31-27(28-22-12-7-13-23(18-22)30(32)33)34-26-21-14-16-29(17-15-21)25(26)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,21,24-26H,14-17H2,(H,28,31)/t25?,26-/m1/s1
Standard InChI Key: GKPYSHUAQDVIOU-FXDYGKIASA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 457.53 | Molecular Weight (Monoisotopic): 457.2002 | AlogP: 5.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.71 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 8.87 | CX LogP: 5.72 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.39 |
References
| 1. (2012) Methods and compositions for treating or preventing pruritis, |
Source
Source(1):