| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3582012
Max Phase: Preclinical
Molecular Formula: C23H33FN4O4
Molecular Weight: 448.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)N1CC(F)C1
Standard InChI: InChI=1S/C23H33FN4O4/c1-4-23(5-2,22(30)28-10-16(24)11-28)26-20(29)18-8-9-19(27-12-17(13-27)31-3)21(25-18)32-14-15-6-7-15/h8-9,15-17H,4-7,10-14H2,1-3H3,(H,26,29)
Standard InChI Key: RYSSHMFOXLUKBJ-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Associated Targets(non-human)
Cannabinoid CB2 receptor 862 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: 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 |
|---|
Properties
| Molecular Weight: 448.54 | Molecular Weight (Monoisotopic): 448.2486 | AlogP: 2.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.22 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.86 |
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] |
Source
Source(1):