ID: ALA3758318
Chembl Id: CHEMBL3758318
PubChem CID: 127025237
Max Phase: Preclinical
Molecular Formula: C14H12Cl2N2O3
Molecular Weight: 327.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)nc2)c1)C(=O)O
Standard InChI: InChI=1S/C14H12Cl2N2O3/c15-10-4-7(5-11(17)14(20)21)3-9(13(10)16)8-1-2-12(19)18-6-8/h1-4,6,11H,5,17H2,(H,18,19)(H,20,21)
Standard InChI Key: YAOLWMXTZFNMCH-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 |
|---|
| Molecular Weight: 327.17 | Molecular Weight (Monoisotopic): 326.0225 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.44 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.19 | CX Basic pKa: 9.40 | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.07 |
| 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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