| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4473763
Max Phase: Preclinical
Molecular Formula: C19H14ClNO7S
Molecular Weight: 435.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
Standard InChI: InChI=1S/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(17(23)24)3-5-13(12)20/h3-9H,1-2H3,(H,23,24)/b15-8-
Standard InChI Key: IKXPWFSYUOHBIK-NVNXTCNLSA-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: 435.84 | Molecular Weight (Monoisotopic): 435.0180 | AlogP: 3.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.12 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.37 |
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):