| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268942
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(=O)c(C(=O)Nc3cc(O)ccc3C)c[nH]c12
Standard InChI: InChI=1S/C18H16N2O4/c1-10-6-7-11(21)8-14(10)20-18(23)13-9-19-16-12(17(13)22)4-3-5-15(16)24-2/h3-9,21H,1-2H3,(H,19,22)(H,20,23)
Standard InChI Key: IMJLIRUSQUAOEG-UHFFFAOYSA-N
Associated Targets(non-human)
PC-12 7051 Activities
Molecule Features
| 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 |
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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.59 |
References
| 1. Chen X, Zhu H, Liu X, Li Q, Dong M.. (2023) Design and synthesis of novel GluN2A NMDAR positive allosteric modulators via scaffold hopping strategy as anti-stroke therapeutic agents., 83 [PMID:36934527] [10.1016/j.bmc.2023.117236] |
Source
Source(1):