| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3686340
Max Phase: Preclinical
Molecular Formula: C29H38F3N3O5S
Molecular Weight: 597.70
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)ccc2OCCC/N=C/OC2CCCCO2)s1
Standard InChI: InChI=1S/C29H38F3N3O5S/c1-28(2,3)24-18-35(17-21-8-6-14-37-21)27(41-24)34-26(36)22-16-20(29(30,31)32)10-11-23(22)38-15-7-12-33-19-40-25-9-4-5-13-39-25/h10-11,16,18-19,21,25H,4-9,12-15,17H2,1-3H3/b33-19+,34-27-/t21-,25?/m1/s1
Standard InChI Key: IMTUOFVITGCQSJ-WGJXSQJOSA-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: 597.70 | Molecular Weight (Monoisotopic): 597.2484 | AlogP: 6.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 83.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -0.90 |
References
| 1. (2014) Compounds as cannabinoid receptor ligands, |
Source
Source(1):