ID: ALA5201408
Chembl Id: CHEMBL5201408
PubChem CID: 141736896
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Associated Items:
Canonical SMILES: O=C1OC(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
Standard InChI: InChI=1S/C22H26N2O2/c25-22-20-10-5-4-9-19(20)21(26-22)11-6-12-23-13-15-24(16-14-23)17-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2
Standard InChI Key: BPMFTUDCHLKEGY-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: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.88 | CX Basic pKa: 8.18 | CX LogP: 3.76 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.28 |
| 1. Xu Q, Hu M, Li J, Ma X, Chu Z, Zhu Q, Zhang Y, Zhu P, Huang Y, He G.. (2022) Discovery of novel brain-penetrant GluN2B NMDAR antagonists via pharmacophore-merging strategy as anti-stroke therapeutic agents., 227 [PMID:34710748] [10.1016/j.ejmech.2021.113876] |
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