| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5186452
Max Phase: Preclinical
Molecular Formula: C18H27BrN2O
Molecular Weight: 367.33
Associated Items:
Representations
Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CCc2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C18H27BrN2O/c19-16-7-5-15(6-8-16)9-10-20-11-13-21(14-12-20)17-3-1-2-4-18(17)22/h5-8,17-18,22H,1-4,9-14H2/t17-,18-/m0/s1
Standard InChI Key: AJALCZAMMRJQJB-ROUUACIJSA-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 |
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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: 367.33 | Molecular Weight (Monoisotopic): 366.1307 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.71 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 3.54 | CX LogD: 2.30 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.41 |
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):