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ID: ALA604948
Max Phase: Preclinical
Molecular Formula: C23H20F3N3O6
Molecular Weight: 491.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3OC(F)(F)F)o2)CC1
Standard InChI: InChI=1S/C23H20F3N3O6/c24-23(25,26)35-21-4-2-1-3-19(21)20-10-9-18(33-20)15-27-11-13-28(14-12-27)22(30)34-17-7-5-16(6-8-17)29(31)32/h1-10H,11-15H2
Standard InChI Key: NAAGZOQEUDWXRF-UHFFFAOYSA-N
Associated Targets(non-human)
Anandamide amidohydrolase 476 Activities
Monoglyceride lipase 234 Activities
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Monoacylglycerol lipase ABHD6 221 Activities
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Neuropathy target esterase 29 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: 491.42 | Molecular Weight (Monoisotopic): 491.1304 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.23 | CX LogP: 5.26 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.43 |
References
| 1. Long JZ, Jin X, Adibekian A, Li W, Cravatt BF.. (2010) Characterization of tunable piperidine and piperazine carbamates as inhibitors of endocannabinoid hydrolases., 53 (4): [PMID:20099888] [10.1021/jm9016976] |
Source
Source(1):