| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3686323
Max Phase: Preclinical
Molecular Formula: C26H33F3N2O4S
Molecular Weight: 526.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Standard InChI: InChI=1S/C26H33F3N2O4S/c1-24(2,3)20(32)15-35-19-10-9-16(26(27,28)29)12-18(19)22(33)30-23-31(13-17-8-7-11-34-17)14-21(36-23)25(4,5)6/h9-10,12,14,17H,7-8,11,13,15H2,1-6H3/b30-23-/t17-/m1/s1
Standard InChI Key: OSMAMFWIEPRYJW-QMOUTEPSSA-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: 526.62 | Molecular Weight (Monoisotopic): 526.2113 | AlogP: 5.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.89 | 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: 1.86 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.31 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):