| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790691
Max Phase: Preclinical
Molecular Formula: C29H24F6N2O9S
Molecular Weight: 576.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H23F3N2O7S.C2HF3O2/c1-15-2-9-19(10-3-15)40(37,38)32-13-21(17-5-7-18(8-6-17)27(28,29)30)20-11-4-16(12-22(20)32)14-39-24(26(35)36)23(31)25(33)34;3-2(4,5)1(6)7/h2-13,23-24H,14,31H2,1H3,(H,33,34)(H,35,36);(H,6,7)/t23-,24-;/m0./s1
Standard InChI Key: ZWFTYWHNQILZJM-UKOKCHKQSA-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 |
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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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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 |
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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: 576.55 | Molecular Weight (Monoisotopic): 576.1178 | AlogP: 4.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.92 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.63 | CX Basic pKa: 8.97 | CX LogP: 1.99 | CX LogD: -1.19 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.27 | Np Likeness Score: -0.63 |
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):