ID: ALA4290472
Max Phase: Preclinical
Molecular Formula: C11H18N2O3
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC3CC(N)(C1)CC(O[N+](=O)[O-])(C3)C2
Standard InChI: InChI=1S/C11H18N2O3/c1-9-2-8-3-10(12,5-9)7-11(4-8,6-9)16-13(14)15/h8H,2-7,12H2,1H3
Standard InChI Key: YLZZKUDYYNVFGQ-UHFFFAOYSA-N
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: 226.28 | Molecular Weight (Monoisotopic): 226.1317 | AlogP: 1.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.39 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.62 | CX LogP: 1.08 | CX LogD: -1.74 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: 0.37 |
References
| 1. Liu Z, Yang S, Jin X, Zhang G, Guo B, Chen H, Yu P, Sun Y, Zhang Z, Wang Y.. (2017) Synthesis and biological evaluation of memantine nitrates as a potential treatment for neurodegenerative diseases., 8 (1): [PMID:30108699] [10.1039/C6MD00509H] |
Source
Source(1):