| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5184932
Max Phase: Preclinical
Molecular Formula: C23H24N2O
Molecular Weight: 344.46
Associated Items:
Representations
Canonical SMILES: CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1
Standard InChI: InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23-/m1/s1
Standard InChI Key: LEPBHAAYNPPRRA-AUSIDOKSSA-N
Associated Targets(Human)
Mas-related G-protein coupled receptor member X2 67 Activities
Associated Targets(non-human)
Mas-related G-protein coupled receptor member B2 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 344.46 | Molecular Weight (Monoisotopic): 344.1889 | AlogP: 3.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 8.28 | CX LogP: 3.92 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 0.36 |
References
| 1. Iio K, Kutsumura N, Nagumo Y, Saitoh T, Tokuda A, Hashimoto K, Yamamoto N, Kise R, Inoue A, Mizoguchi H, Nagase H.. (2022) Synthesis of unnatural morphinan compounds to induce itch-like behaviors in mice: Towards the development of MRGPRX2 selective ligands., 56 [PMID:34861349] [10.1016/j.bmcl.2021.128485] |
Source
Source(1):