| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4521126
Max Phase: Preclinical
Molecular Formula: C16H15NO7S
Molecular Weight: 365.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2cc(CC(=O)O)ccc2O)C1=O
Standard InChI: InChI=1S/C16H15NO7S/c1-2-24-14(21)8-17-15(22)12(25-16(17)23)7-10-5-9(6-13(19)20)3-4-11(10)18/h3-5,7,18H,2,6,8H2,1H3,(H,19,20)/b12-7-
Standard InChI Key: FLJFEDFMWGKGBV-GHXNOFRVSA-N
Associated Targets(Human)
Excitatory amino acid transporter 1 586 Activities
Excitatory amino acid transporter 3 527 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Excitatory amino acid transporter 2 552 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 365.36 | Molecular Weight (Monoisotopic): 365.0569 | AlogP: 1.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.21 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.50 | CX Basic pKa: | CX LogP: 1.39 | CX LogD: -1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.15 |
References
| 1. Hansen SW, Erichsen MN, Fu B, Bjørn-Yoshimoto WE, Abrahamsen B, Hansen JC, Jensen AA, Bunch L.. (2016) Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study., 59 (19): [PMID:27626828] [10.1021/acs.jmedchem.6b01058] |
Source
Source(1):