| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798659
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O7S
Molecular Weight: 432.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2ccc3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.Cl
Standard InChI: InChI=1S/C20H20N2O7S.ClH/c1-12-2-6-15(7-3-12)30(27,28)22-9-8-14-5-4-13(10-16(14)22)11-29-18(20(25)26)17(21)19(23)24;/h2-10,17-18H,11,21H2,1H3,(H,23,24)(H,25,26);1H/t17-,18-;/m0./s1
Standard InChI Key: FZPVYWKWFZZYRV-APTPAJQOSA-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 |
|---|
Associated Targets(non-human)
Slc1a6 Excitatory amino acid transporter 4 (71 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: 432.45 | Molecular Weight (Monoisotopic): 432.0991 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 148.92 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.50 | CX Basic pKa: 8.97 | CX LogP: -0.55 | CX LogD: -3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.58 |
References
| 1. Liu N,Jensen AA,Bunch L. (2020) β-Indolyloxy Functionalized Aspartate Analogs as Inhibitors of the Excitatory Amino Acid Transporters (EAATs)., 11 (11): [PMID:33214831] [10.1021/acsmedchemlett.0c00342] |
Source
Source(1):