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ID: ALA2136920
Max Phase: Preclinical
Molecular Formula: C28H28N4O2
Molecular Weight: 452.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3
Standard InChI Key: MXVVJNJNDCJCFS-UHFFFAOYSA-N
Associated Targets(Human)
Sn1-specific diacylglycerol lipase alpha 416 Activities
Associated Targets(non-human)
Sn1-specific diacylglycerol lipase beta 48 Activities
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Monoacylglycerol lipase ABHD6 221 Activities
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Monoglyceride lipase 234 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: 452.56 | Molecular Weight (Monoisotopic): 452.2212 | AlogP: 5.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
| 2. Hsu KL, Tsuboi K, Chang JW, Whitby LR, Speers AE, Pugh H, Cravatt BF.. (2013) Discovery and optimization of piperidyl-1,2,3-triazole ureas as potent, selective, and in vivo-active inhibitors of α/β-hydrolase domain containing 6 (ABHD6)., 56 (21): [PMID:24152295] [10.1021/jm400899c] |
| 3. Janssen FJ, van der Stelt M.. (2016) Inhibitors of diacylglycerol lipases in neurodegenerative and metabolic disorders., 26 (16): [PMID:27394666] [10.1016/j.bmcl.2016.06.076] |
Source
Source(2):