| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686309
Max Phase: Preclinical
Molecular Formula: C28H38F3N3O3S
Molecular Weight: 553.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC[C@H]1COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Standard InChI: InChI=1S/C28H38F3N3O3S/c1-18(2)34-12-6-8-20(34)17-37-23-11-10-19(28(29,30)31)14-22(23)25(35)32-26-33(15-21-9-7-13-36-21)16-24(38-26)27(3,4)5/h10-11,14,16,18,20-21H,6-9,12-13,15,17H2,1-5H3/b32-26-/t20-,21+/m0/s1
Standard InChI Key: ALFABUCBNSTHNO-DAAIBCRRSA-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: 553.69 | Molecular Weight (Monoisotopic): 553.2586 | AlogP: 6.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.41 | CX LogP: 6.08 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.42 | Np Likeness Score: -1.26 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):