| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3582014
Max Phase: Preclinical
Molecular Formula: C20H26N4O5
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CN(c2ccc(C(=O)OC(C)(C)c3cc(N)on3)nc2OCC2CC2)C1
Standard InChI: InChI=1S/C20H26N4O5/c1-20(2,16-8-17(21)29-23-16)28-19(25)14-6-7-15(24-9-13(10-24)26-3)18(22-14)27-11-12-4-5-12/h6-8,12-13H,4-5,9-11,21H2,1-3H3
Standard InChI Key: JZTWQTQJHAUDDA-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 |
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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 |
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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: 402.45 | Molecular Weight (Monoisotopic): 402.1903 | AlogP: 2.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.72 |
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):