ID: ALA3759527
Chembl Id: CHEMBL3759527
PubChem CID: 127024940
Max Phase: Preclinical
Molecular Formula: C16H15Cl2NO3
Molecular Weight: 340.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(-c2cc(CC(N)C(=O)O)cc(Cl)c2Cl)c1
Standard InChI: InChI=1S/C16H15Cl2NO3/c1-22-11-4-2-3-10(8-11)12-5-9(6-13(17)15(12)18)7-14(19)16(20)21/h2-6,8,14H,7,19H2,1H3,(H,20,21)
Standard InChI Key: LMFIILLOHZCYDW-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: 340.21 | Molecular Weight (Monoisotopic): 339.0429 | AlogP: 3.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.55 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.78 | CX Basic pKa: 9.42 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: 0.06 |
| 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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