| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3686331
Max Phase: Preclinical
Molecular Formula: C23H29F3N2O4S
Molecular Weight: 486.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Standard InChI: InChI=1S/C23H29F3N2O4S/c1-14(29)13-32-18-8-7-15(23(24,25)26)10-17(18)20(30)27-21-28(11-16-6-5-9-31-16)12-19(33-21)22(2,3)4/h7-8,10,12,14,16,29H,5-6,9,11,13H2,1-4H3/b27-21-/t14-,16-/m1/s1
Standard InChI Key: WUGRYZHMXHGXEJ-BXPGOIPJSA-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 |
|---|
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: 486.56 | Molecular Weight (Monoisotopic): 486.1800 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.86 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):