ID: ALA3559411
Chembl Id: CHEMBL3559411
PubChem CID: 92152975
Max Phase: Preclinical
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@@H](CC(=O)O)[C@H](N)C(=O)O
Standard InChI: InChI=1S/C8H15NO4/c1-2-3-5(4-6(10)11)7(9)8(12)13/h5,7H,2-4,9H2,1H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1
Standard InChI Key: SJDAMSWTMYTHNO-FSPLSTOPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: 0.29 | #Rotatable Bonds: 6 |
| 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: 2.23 | CX Basic pKa: 9.59 | CX LogP: -2.01 | CX LogD: -4.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.56 | Np Likeness Score: 1.22 |
| 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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