| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2137646
Max Phase: Preclinical
Molecular Formula: C22H21F3N4O2
Molecular Weight: 430.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
Standard InChI: InChI=1S/C22H21F3N4O2/c23-22(24,25)31-19-11-9-17(10-12-19)20-15-29(27-26-20)21(30)28-13-5-4-8-18(28)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,18H,4-5,8,13-14H2
Standard InChI Key: MVFCXWZBDBIASL-UHFFFAOYSA-N
Associated Targets(non-human)
Sn1-specific diacylglycerol lipase beta 48 Activities
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: 430.43 | Molecular Weight (Monoisotopic): 430.1617 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):