| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3582019
Max Phase: Preclinical
Molecular Formula: C21H29F3N4O3
Molecular Weight: 442.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCCF
Standard InChI: InChI=1S/C21H29F3N4O3/c1-3-20(4-2,19(30)25-10-9-22)27-17(29)15-7-8-16(28-12-21(23,24)13-28)18(26-15)31-11-14-5-6-14/h7-8,14H,3-6,9-13H2,1-2H3,(H,25,30)(H,27,29)
Standard InChI Key: SPIVMZAFVVMBMD-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: 442.48 | Molecular Weight (Monoisotopic): 442.2192 | AlogP: 2.70 | #Rotatable Bonds: 11 |
| 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: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.55 | 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):