| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443479
Max Phase: Preclinical
Molecular Formula: C24H24N2O
Molecular Weight: 356.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
Standard InChI: InChI=1S/C24H24N2O/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16,25H2
Standard InChI Key: IQOUXBLJAMHPRE-UHFFFAOYSA-N
Associated Targets(non-human)
Cannabinoid receptor 174 Activities
Mu opioid receptor 6060 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Delta opioid receptor 3911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kappa opioid receptor 4577 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 356.47 | Molecular Weight (Monoisotopic): 356.1889 | AlogP: 5.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.02 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.01 | CX LogP: 4.97 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.76 |
References
| 1. Dvorácskó S, Keresztes A, Mollica A, Stefanucci A, Macedonio G, Pieretti S, Zádor F, Walter FR, Deli MA, Kékesi G, Bánki L, Tuboly G, Horváth G, Tömböly C.. (2019) Preparation of bivalent agonists for targeting the mu opioid and cannabinoid receptors., 178 [PMID:31220675] [10.1016/j.ejmech.2019.05.037] |
Source
Source(1):