| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427348
Max Phase: Preclinical
Molecular Formula: C16H18N4
Molecular Weight: 266.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=N/N1CCN(c2ccccc2)CC1)\c1cccnc1
Standard InChI: InChI=1S/C16H18N4/c1-2-6-16(7-3-1)19-9-11-20(12-10-19)18-14-15-5-4-8-17-13-15/h1-8,13-14H,9-12H2/b18-14+
Standard InChI Key: YMGRPPHSBCJMBT-NBVRZTHBSA-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: 266.35 | Molecular Weight (Monoisotopic): 266.1531 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.66 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.72 |
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):