| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092220
Max Phase: Preclinical
Molecular Formula: C22H19FN2O4
Molecular Weight: 394.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](CNC(=O)c1ccc(-c2ccccc2/C=C/c2cccc(F)c2)o1)C(=O)O
Standard InChI: InChI=1S/C22H19FN2O4/c23-16-6-3-4-14(12-16)8-9-15-5-1-2-7-17(15)19-10-11-20(29-19)21(26)25-13-18(24)22(27)28/h1-12,18H,13,24H2,(H,25,26)(H,27,28)/b9-8+/t18-/m1/s1
Standard InChI Key: HSJGQDIZOMIDFZ-GFOMBABLSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
Glutamate NMDA receptor; Grin1/Grin2b 1028 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: Unknown | 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: 394.40 | Molecular Weight (Monoisotopic): 394.1329 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.56 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.11 | CX Basic pKa: 8.50 | CX LogP: 0.79 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.53 |
References
| 1. Zhao F, Atxabal U, Mariottini S, Yi F, Lotti JS, Rouzbeh N, Liu N, Bunch L, Hansen KB, Clausen RP.. (2022) Derivatives of (R)-3-(5-Furanyl)carboxamido-2-aminopropanoic Acid as Potent NMDA Receptor Glycine Site Agonists with GluN2 Subunit-Specific Activity., 65 (1.0): [PMID:34918931] [10.1021/acs.jmedchem.1c01810] |
Source
Source(1):