| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA482081
Max Phase: Preclinical
Molecular Formula: C8H13NO6
Molecular Weight: 219.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C8H13NO6/c9-5(8(14)15)3-4(7(12)13)1-2-6(10)11/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1
Standard InChI Key: YSWVADAJIFHTLV-UHNVWZDZSA-N
Associated Targets(Human)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)
SLC1A2 Tchem Excitatory amino acid transporter 2 (552 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SLC1A1 Tchem Excitatory amino acid transporter 3 (527 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRM7 Tchem Metabotropic glutamate receptor 7 (376 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRM2 Tchem Metabotropic glutamate receptor 2 (3206 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Grin1 Glutamate NMDA receptor (6467 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm4 Metabotropic glutamate receptor 4 (663 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm1 Metabotropic glutamate receptor 1 (1186 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm5 Metabotropic glutamate receptor 5 (4372 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm3 Metabotropic glutamate receptor 3 (981 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm2 Metabotropic glutamate receptor 2 (1326 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm6 Metabotropic glutamate receptor 6 (161 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm7 Metabotropic glutamate receptor 7 (580 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Grm8 Metabotropic glutamate receptor 8 (169 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: 219.19 | Molecular Weight (Monoisotopic): 219.0743 | AlogP: -0.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.92 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.76 | CX Basic pKa: 9.53 | CX LogP: -3.17 | CX LogD: -9.21 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: 1.06 |
References
| 1. Sagot E, Pickering DS, Pu X, Umberti M, Stensbøl TB, Nielsen B, Chapelet M, Bolte J, Gefflaut T, Bunch L.. (2008) Chemo-enzymatic synthesis of a series of 2,4-syn-functionalized (S)-glutamate analogues: new insight into the structure-activity relation of ionotropic glutamate receptor subtypes 5, 6, and 7., 51 (14): [PMID:18578478] [10.1021/jm800092x] |
| 2. Sagot E, Jensen AA, Pickering DS, Pu X, Umberti M, Stensbøl TB, Nielsen B, Assaf Z, Aboab B, Bolte J, Gefflaut T, Bunch L.. (2008) Chemo-enzymatic synthesis of (2S,4R)-2-amino-4-(3-(2,2-diphenylethylamino)-3-oxopropyl)pentanedioic acid: a novel selective inhibitor of human excitatory amino acid transporter subtype 2., 51 (14): [PMID:18578477] [10.1021/jm800091e] |
| 3. Huynh TH, Erichsen MN, Tora AS, Goudet C, Sagot E, Assaf Z, Thomsen C, Brodbeck R, Stensbøl TB, Bjørn-Yoshimoto WE, Nielsen B, Pin JP, Gefflaut T, Bunch L.. (2016) New 4-Functionalized Glutamate Analogues Are Selective Agonists at Metabotropic Glutamate Receptor Subtype 2 or Selective Agonists at Metabotropic Glutamate Receptor Group III., 59 (3): [PMID:26814576] [10.1021/acs.jmedchem.5b01333] |
Source
Source(1):