| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268473
Max Phase: Preclinical
Molecular Formula: C18H16BrNO4
Molecular Weight: 390.23
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1NC(=O)C1=Cc2c(Br)cccc2OC1
Standard InChI: InChI=1S/C18H16BrNO4/c1-22-15-7-4-8-16(23-2)17(15)20-18(21)11-9-12-13(19)5-3-6-14(12)24-10-11/h3-9H,10H2,1-2H3,(H,20,21)
Standard InChI Key: PCTOQJUKXUIDBG-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: 390.23 | Molecular Weight (Monoisotopic): 389.0263 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.34 |
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):