ID: ALA3759124
Chembl Id: CHEMBL3759124
PubChem CID: 127024944
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N2O4S
Molecular Weight: 389.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1cc(Cl)c(Cl)c(-c2cccc(S(N)(=O)=O)c2)c1)C(=O)O
Standard InChI: InChI=1S/C15H14Cl2N2O4S/c16-12-5-8(6-13(18)15(20)21)4-11(14(12)17)9-2-1-3-10(7-9)24(19,22)23/h1-5,7,13H,6,18H2,(H,20,21)(H2,19,22,23)
Standard InChI Key: CDKACIGVXOHPFH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 389.26 | Molecular Weight (Monoisotopic): 388.0051 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.48 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.53 | CX Basic pKa: 9.34 | CX LogP: 0.28 | CX LogD: 0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.51 |
| 1. Szymanska E, Frydenvang K, Pickering DS, Krintel C, Nielsen B, Kooshki A, Zachariassen LG, Olsen L, Kastrup JS, Johansen TN.. (2016) Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors., 59 (1): [PMID:26653877] [10.1021/acs.jmedchem.5b01666] |
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