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ID: ALA3087186
Max Phase: Preclinical
Molecular Formula: C17H16N2O4
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nn(C(C)c2cccc(Oc3ccccc3)c2)c(=O)o1
Standard InChI: InChI=1S/C17H16N2O4/c1-12(19-17(20)23-16(18-19)21-2)13-7-6-10-15(11-13)22-14-8-4-3-5-9-14/h3-12H,1-2H3
Standard InChI Key: NZOZXQFMXHMJPP-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: 312.32 | Molecular Weight (Monoisotopic): 312.1110 | AlogP: 3.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.78 |
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] |
Source
Source(1):