ID: ALA3358461
Chembl Id: CHEMBL3358461
PubChem CID: 118722885
Max Phase: Preclinical
Molecular Formula: C12H14N2O6
Molecular Weight: 282.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](Cc1ccc([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H14N2O6/c13-10(12(17)18)6-8-1-3-9(14(19)20)5-7(8)2-4-11(15)16/h1,3,5,10H,2,4,6,13H2,(H,15,16)(H,17,18)/t10-/m0/s1
Standard InChI Key: BMICDGSEEDVSSF-JTQLQIEISA-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: 282.25 | Molecular Weight (Monoisotopic): 282.0852 | AlogP: 0.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 143.76 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.36 | CX Basic pKa: 9.35 | CX LogP: -1.25 | CX LogD: -4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: 0.10 |
| 1. Sköld N, Nielsen B, Olsen J, Han L, Olsen L, Madsen U, Kristensen JL, Pickering DS, Johansen TN.. (2014) Design, synthesis and in vitro pharmacology of GluK1 and GluK3 antagonists. Studies towards the design of subtype-selective antagonists through 2-carboxyethyl-phenylalanines with substituents interacting with non-conserved residues in the GluK binding sites., 22 (19): [PMID:25172149] [10.1016/j.bmc.2014.07.045] |
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