| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4456318
Max Phase: Preclinical
Molecular Formula: C20H17NO8S
Molecular Weight: 431.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3OC)o2)C1=O
Standard InChI: InChI=1S/C20H17NO8S/c1-3-28-17(22)10-21-18(23)16(30-20(21)26)9-12-5-7-15(29-12)13-8-11(19(24)25)4-6-14(13)27-2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9-
Standard InChI Key: XRUFVKCPMYREJZ-SXGWCWSVSA-N
Associated Targets(Human)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)
SLC1A1 Tchem 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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SLC1A2 Tchem 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 |
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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: 431.42 | Molecular Weight (Monoisotopic): 431.0675 | AlogP: 3.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.35 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.28 |
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):