| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686318
Max Phase: Preclinical
Molecular Formula: C26H34N4O3S
Molecular Weight: 482.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@H]1COc1ccc(C#N)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C[C@H]1CCCO1
Standard InChI: InChI=1S/C26H34N4O3S/c1-26(2,3)23-16-30(15-20-8-6-12-32-20)25(34-23)28-24(31)21-13-18(14-27)9-10-22(21)33-17-19-7-5-11-29(19)4/h9-10,13,16,19-20H,5-8,11-12,15,17H2,1-4H3/b28-25-/t19-,20+/m0/s1
Standard InChI Key: IBKAXPKGWWMQEZ-REDHUJKPSA-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 |
|---|
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: 482.65 | Molecular Weight (Monoisotopic): 482.2352 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 4.29 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -1.15 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):