| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176294
Max Phase: Preclinical
Molecular Formula: C18H27IN2O
Molecular Weight: 414.33
Associated Items:
Representations
Canonical SMILES: O[C@H]1CCC[C@@H]1N1CCN(CCCc2cccc(I)c2)CC1
Standard InChI: InChI=1S/C18H27IN2O/c19-16-6-1-4-15(14-16)5-3-9-20-10-12-21(13-11-20)17-7-2-8-18(17)22/h1,4,6,14,17-18,22H,2-3,5,7-13H2/t17-,18-/m0/s1
Standard InChI Key: AHEZCABNBHDWEU-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: 414.33 | Molecular Weight (Monoisotopic): 414.1168 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| 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: 8.49 | CX LogP: 3.70 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.65 |
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):