| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA602281
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C24H23N3O4/c28-24(31-23-12-10-22(11-13-23)27(29)30)26-16-14-25(15-17-26)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13H,14-18H2
Standard InChI Key: YNBJZMXFNRSOBR-UHFFFAOYSA-N
Associated Targets(non-human)
Anandamide amidohydrolase 476 Activities
Monoglyceride lipase 234 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoacylglycerol lipase ABHD6 221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuropathy target esterase 29 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 4.85 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.25 |
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):