ID: ALA5170144
Chembl Id: CHEMBL5170144
PubChem CID: 168269977
Max Phase: Preclinical
Molecular Formula: C17H21ClN2O2
Molecular Weight: 284.36
Associated Items:
Canonical SMILES: CC12CC3c4ccc([N+](=O)[O-])cc4C4CC(N)(C1)CC34C2.Cl
Standard InChI: InChI=1S/C17H20N2O2.ClH/c1-15-5-13-11-3-2-10(19(20)21)4-12(11)14-6-16(18,7-15)9-17(13,14)8-15;/h2-4,13-14H,5-9,18H2,1H3;1H
Standard InChI Key: JZVKBNVGUIKYLI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.36 | Molecular Weight (Monoisotopic): 284.1525 | AlogP: 3.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.53 | CX LogP: 2.59 | CX LogD: -0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: 0.29 |
| 1. Turcu AL, Companys-Alemany J, Phillips MB, Patel DS, Griñán-Ferré C, Loza MI, Brea JM, Pérez B, Soto D, Sureda FX, Kurnikova MG, Johnson JW, Pallàs M, Vázquez S.. (2022) Design, synthesis, and in vitro and in vivo characterization of new memantine analogs for Alzheimer's disease., 236 [PMID:35453065] [10.1016/j.ejmech.2022.114354] |
Source(1):
