| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3582016
Max Phase: Preclinical
Molecular Formula: C21H31N3O4
Molecular Weight: 389.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1CN(c2ccc(C(=O)NCC3(O)CCCCC3)nc2OCC2CC2)C1
Standard InChI: InChI=1S/C21H31N3O4/c1-27-16-11-24(12-16)18-8-7-17(23-20(18)28-13-15-5-6-15)19(25)22-14-21(26)9-3-2-4-10-21/h7-8,15-16,26H,2-6,9-14H2,1H3,(H,22,25)
Standard InChI Key: LIZJLQKIVJCYJD-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: 389.50 | Molecular Weight (Monoisotopic): 389.2315 | AlogP: 2.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.24 | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.69 |
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):