| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3582018
Max Phase: Preclinical
Molecular Formula: C20H28F2N4O3
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
Standard InChI: InChI=1S/C20H28F2N4O3/c1-4-19(5-2,18(28)23-3)25-16(27)14-8-9-15(26-11-20(21,22)12-26)17(24-14)29-10-13-6-7-13/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,28)(H,25,27)
Standard InChI Key: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Cannabinoid CB1 receptor 20913 Activities
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Associated Targets(non-human)
Cannabinoid CB2 receptor 862 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: Small molecule | 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: 410.47 | Molecular Weight (Monoisotopic): 410.2129 | AlogP: 2.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.20 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.77 |
References
| 1. Slavik R, Grether U, Müller Herde A, Gobbi L, Fingerle J, Ullmer C, Krämer SD, Schibli R, Mu L, Ametamey SM.. (2015) Discovery of a high affinity and selective pyridine analog as a potential positron emission tomography imaging agent for cannabinoid type 2 receptor., 58 (10): [PMID:25950914] [10.1021/acs.jmedchem.5b00283] |
| 2. (2016) Pyridine derivatives as agonists of the CB2 receptor, |
Source
Source(2):