| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081696
Max Phase: Preclinical
Molecular Formula: C16H19N3O6S
Molecular Weight: 381.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
Standard InChI: InChI=1S/C16H19N3O6S/c1-19(2)26(23,24)14-6-4-3-5-10(14)12-7-8-13(25-12)15(20)18-9-11(17)16(21)22/h3-8,11H,9,17H2,1-2H3,(H,18,20)(H,21,22)/t11-/m1/s1
Standard InChI Key: XJZAWAMJXOOZDL-LLVKDONJSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
Glutamate NMDA receptor; Grin1/Grin2c 1127 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 |
|---|
Ionotropic glutamate receptor NMDA 1/2D 870 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: 381.41 | Molecular Weight (Monoisotopic): 381.0995 | AlogP: 0.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.94 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.99 | CX Basic pKa: 8.50 | CX LogP: -2.64 | CX LogD: -2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.07 |
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):