| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237303
Max Phase: Preclinical
Molecular Formula: C22H21NO5
Molecular Weight: 379.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1
Standard InChI: InChI=1S/C22H21NO5/c1-14(24)18-19(16-8-10-17(11-9-16)22(27)28-2)23(21(26)20(18)25)13-12-15-6-4-3-5-7-15/h3-11,19,25H,12-13H2,1-2H3
Standard InChI Key: CPBYAEZNUJSDLB-UHFFFAOYSA-N
Associated Targets(non-human)
Ionotropic glutamate receptor NMDA 1/2D 870 Activities
Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glutamate NMDA receptor; Grin1/Grin2b 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 379.41 | Molecular Weight (Monoisotopic): 379.1420 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.66 | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -0.73 |
References
| 1. Zimmerman SS, Khatri A, Garnier-Amblard EC, Mullasseril P, Kurtkaya NL, Gyoneva S, Hansen KB, Traynelis SF, Liotta DC.. (2014) Design, synthesis, and structure-activity relationship of a novel series of GluN2C-selective potentiators., 57 (6): [PMID:24512267] [10.1021/jm401695d] |
Source
Source(1):