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ID: ALA601002
Max Phase: Preclinical
Molecular Formula: C25H22F3N3O5
Molecular Weight: 501.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
Standard InChI: InChI=1S/C25H22F3N3O5/c26-25(27,28)19-4-2-6-23(16-19)35-22-5-1-3-18(15-22)17-29-11-13-30(14-12-29)24(32)36-21-9-7-20(8-10-21)31(33)34/h1-10,15-16H,11-14,17H2
Standard InChI Key: NBDVCGACKSTXRD-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: 501.46 | Molecular Weight (Monoisotopic): 501.1512 | AlogP: 5.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.26 | CX LogP: 5.58 | CX LogD: 5.55 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.50 |
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):