ID: ALA3559413
Chembl Id: CHEMBL3559413
Cas Number: 112419-82-6
PubChem CID: 907742
Max Phase: Preclinical
Molecular Formula: C11H13NO4
Molecular Weight: 223.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](C(=O)O)[C@H](CC(=O)O)c1ccccc1
Standard InChI: InChI=1S/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/t8-,10+/m1/s1
Standard InChI Key: UXEDFOHTFRNIJS-SCZZXKLOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 223.23 | Molecular Weight (Monoisotopic): 223.0845 | AlogP: 0.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.09 | CX Basic pKa: 9.51 | CX LogP: -1.75 | CX LogD: -4.57 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: 0.25 |
| 1. Schiavini P, Dawe GB, Bowie D, Moitessier N.. (2015) Discovery of novel small-molecule antagonists for GluK2., 25 (11): [PMID:25913117] [10.1016/j.bmcl.2015.04.008] |
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