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ID: ALA591688
Max Phase: Preclinical
Molecular Formula: C18H18BrN3O5
Molecular Weight: 436.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cc(Br)ccc2O)CC1
Standard InChI: InChI=1S/C18H18BrN3O5/c19-14-1-6-17(23)13(11-14)12-20-7-9-21(10-8-20)18(24)27-16-4-2-15(3-5-16)22(25)26/h1-6,11,23H,7-10,12H2
Standard InChI Key: ORPVSFVMKFPOEX-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: 436.26 | Molecular Weight (Monoisotopic): 435.0430 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 6.01 | CX LogP: 3.67 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.32 |
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):