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ID: ALA3087173
Max Phase: Preclinical
Molecular Formula: C14H18N2O3
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
Standard InChI: InChI=1S/C14H18N2O3/c1-10(2)8-11-4-6-12(7-5-11)9-16-14(17)19-13(15-16)18-3/h4-7,10H,8-9H2,1-3H3
Standard InChI Key: ZBCQHZORMUAUOD-UHFFFAOYSA-N
Associated Targets(Human)
Anandamide amidohydrolase 3465 Activities
Monoacylglycerol lipase ABHD12 195 Activities
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Monoacylglycerol lipase ABHD6 331 Activities
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Monoglyceride lipase 1909 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: 262.31 | Molecular Weight (Monoisotopic): 262.1317 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.26 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.94 |
References
| 1. Patel JZ, Parkkari T, Laitinen T, Kaczor AA, Saario SM, Savinainen JR, Navia-Paldanius D, Cipriano M, Leppänen J, Koshevoy IO, Poso A, Fowler CJ, Laitinen JT, Nevalainen T.. (2013) Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors., 56 (21): [PMID:24083878] [10.1021/jm400923s] |
| 2. Patel JZ, van Bruchem J, Laitinen T, Kaczor AA, Navia-Paldanius D, Parkkari T, Savinainen JR, Laitinen JT, Nevalainen TJ.. (2015) Revisiting 1,3,4-Oxadiazol-2-ones: Utilization in the Development of ABHD6 Inhibitors., 23 (19): [PMID:26344596] [10.1016/j.bmc.2015.08.030] |
Source
Source(1):