| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427354
Max Phase: Preclinical
Molecular Formula: C17H18FN3O2
Molecular Weight: 315.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/N2CCN(c3ccc(F)cc3)CC2)c(O)c1
Standard InChI: InChI=1S/C17H18FN3O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)19-12-13-1-6-16(22)11-17(13)23/h1-6,11-12,22-23H,7-10H2/b19-12+
Standard InChI Key: BFAABKVFIIAOOJ-XDHOZWIPSA-N
Associated Targets(non-human)
Patatin-like phospholipase domain-containing protein 2 302 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: 315.35 | Molecular Weight (Monoisotopic): 315.1383 | AlogP: 2.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 3.02 | CX LogP: 2.84 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.13 |
References
| 1. Mayer N, Schweiger M, Melcher MC, Fledelius C, Zechner R, Zimmermann R, Breinbauer R.. (2015) Structure-activity studies in the development of a hydrazone based inhibitor of adipose-triglyceride lipase (ATGL)., 23 (12): [PMID:25778769] [10.1016/j.bmc.2015.02.051] |
Source
Source(1):