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ID: ALA603111
Max Phase: Preclinical
Molecular Formula: C25H25N3O6
Molecular Weight: 463.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
Standard InChI: InChI=1S/C25H25N3O6/c1-32-21-9-11-22(12-10-21)33-24-4-2-3-19(17-24)18-26-13-15-27(16-14-26)25(29)34-23-7-5-20(6-8-23)28(30)31/h2-12,17H,13-16,18H2,1H3
Standard InChI Key: SSRDUXSVIZJVGA-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: 463.49 | Molecular Weight (Monoisotopic): 463.1743 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.28 | CX LogP: 4.55 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.26 |
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):