| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3582017
Max Phase: Preclinical
Molecular Formula: C24H33N5O4
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(C4CCC4)o3)nc2OCC2CC2)C1
Standard InChI: InChI=1S/C24H33N5O4/c1-24(2,11-20-27-28-22(33-20)16-5-4-6-16)26-21(30)18-9-10-19(29-12-17(13-29)31-3)23(25-18)32-14-15-7-8-15/h9-10,15-17H,4-8,11-14H2,1-3H3,(H,26,30)
Standard InChI Key: GRCORIOKXQIMGS-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 455.56 | Molecular Weight (Monoisotopic): 455.2533 | AlogP: 3.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.24 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.18 |
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):