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ID: ALA3427325
Max Phase: Preclinical
Molecular Formula: C17H19N3O2
Molecular Weight: 297.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(O)c1
Standard InChI: InChI=1S/C17H19N3O2/c21-16-7-6-14(17(22)12-16)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12-13,21-22H,8-11H2/b18-13+
Standard InChI Key: YWMXWXLJJAEYIR-QGOAFFKASA-N
Associated Targets(Human)
Monoglyceride lipase 1909 Activities
Lipoprotein lipase 101 Activities
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Associated Targets(non-human)
Patatin-like phospholipase domain-containing protein 2 302 Activities
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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: 297.36 | Molecular Weight (Monoisotopic): 297.1477 | AlogP: 2.25 | #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: 3.54 | CX LogP: 2.70 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.84 |
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):