| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274434
Max Phase: Preclinical
Molecular Formula: C25H26F3N5O4
Molecular Weight: 517.51
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(c2ccccc2)C1
Standard InChI: InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)31-13-14-32(21(16-31)18-7-5-4-6-8-18)22(34)33-15-20(29-30-33)17-9-11-19(12-10-17)36-25(26,27)28/h4-12,15,21H,13-14,16H2,1-3H3
Standard InChI Key: MCQNBNJCBIKELG-UHFFFAOYSA-N
Associated Targets(Human)
Monoacylglycerol lipase ABHD6 331 Activities
Associated Targets(non-human)
Monoacylglycerol lipase ABHD6 221 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: | 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: 517.51 | Molecular Weight (Monoisotopic): 517.1937 | AlogP: 5.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.22 |
References
| 1. Deng H, Li W.. (2020) Therapeutic potential of targeting α/β-Hydrolase domain-containing 6 (ABHD6)., 198 [PMID:32371333] [10.1016/j.ejmech.2020.112353] |
Source
Source(1):