| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3639852
Max Phase: Preclinical
Molecular Formula: C26H34F3N3O4S
Molecular Weight: 541.64
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]2CCC[N+]2(C)[O-])s1
Standard InChI: InChI=1S/C26H34F3N3O4S/c1-25(2,3)22-15-31(14-19-8-6-12-35-19)24(37-22)30-23(33)20-13-17(26(27,28)29)9-10-21(20)36-16-18-7-5-11-32(18,4)34/h9-10,13,15,18-19H,5-8,11-12,14,16H2,1-4H3/b30-24-/t18-,19-,32?/m1/s1
Standard InChI Key: IJFBNGVHZYYNAH-UBSSXDTCSA-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 |
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Properties
| Molecular Weight: 541.64 | Molecular Weight (Monoisotopic): 541.2222 | AlogP: 5.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.37 | Np Likeness Score: -0.75 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):