| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196435
Max Phase: Preclinical
Molecular Formula: C17H25BrN2O
Molecular Weight: 353.30
Associated Items:
Representations
Canonical SMILES: O[C@H]1CCC[C@@H]1N1CCN(CCc2cccc(Br)c2)CC1
Standard InChI: InChI=1S/C17H25BrN2O/c18-15-4-1-3-14(13-15)7-8-19-9-11-20(12-10-19)16-5-2-6-17(16)21/h1,3-4,13,16-17,21H,2,5-12H2/t16-,17-/m0/s1
Standard InChI Key: PRWKIEGJVVWLOP-IRXDYDNUSA-N
Associated Targets(non-human)
Sigma opioid receptor 1607 Activities
Sigma intracellular receptor 2 922 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: | 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 |
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Properties
| Molecular Weight: 353.30 | Molecular Weight (Monoisotopic): 352.1150 | AlogP: 2.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 3.10 | CX LogD: 2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: -0.53 |
References
| 1. Mishiro K, Wang M, Hirata S, Fuchigami T, Shiba K, Kinuya S, Ogawa K.. (2022) Development of tumor-targeting aza-vesamicol derivatives with high affinity for sigma receptors for cancer theranostics., 13 (8.0): [PMID:36092143] [10.1039/d2md00099g] |
Source
Source(1):