| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686333
Max Phase: Preclinical
Molecular Formula: C24H28F3N3O4S
Molecular Weight: 511.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)/C(C)=N/Oc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Standard InChI: InChI=1S/C24H28F3N3O4S/c1-14(15(2)31)29-34-19-9-8-16(24(25,26)27)11-18(19)21(32)28-22-30(12-17-7-6-10-33-17)13-20(35-22)23(3,4)5/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b28-22-,29-14+/t17-/m1/s1
Standard InChI Key: FBADXWSLVVNEBY-WRIAJGEMSA-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 |
|---|
Properties
| Molecular Weight: 511.57 | Molecular Weight (Monoisotopic): 511.1753 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.98 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):