| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3686334
Max Phase: Preclinical
Molecular Formula: C26H34F3N3O3S
Molecular Weight: 525.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCCCN2)s1
Standard InChI: InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-8-6-12-34-19)24(36-22)31-23(33)20-13-17(26(27,28)29)9-10-21(20)35-16-18-7-4-5-11-30-18/h9-10,13,15,18-19,30H,4-8,11-12,14,16H2,1-3H3/b31-24-/t18-,19+/m0/s1
Standard InChI Key: CCWSSJHBNUNFAA-LYCCBFRSSA-N
Associated Targets(Human)
Cannabinoid CB2 receptor 16942 Activities
Associated Targets(non-human)
Cannabinoid CB2 receptor 721 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 |
|---|
Properties
| Molecular Weight: 525.64 | Molecular Weight (Monoisotopic): 525.2273 | AlogP: 5.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.85 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 5.37 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -0.98 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):