ID: ALA3559412
Chembl Id: CHEMBL3559412
PubChem CID: 92152985
Max Phase: Preclinical
Molecular Formula: C9H17NO4
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@@H](CC(=O)O)[C@H](N)C(=O)O
Standard InChI: InChI=1S/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,8-/m0/s1
Standard InChI Key: CBQGJDJMOSCUHS-XPUUQOCRSA-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: 203.24 | Molecular Weight (Monoisotopic): 203.1158 | AlogP: 0.54 | #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: 2.31 | CX Basic pKa: 9.59 | CX LogP: -1.73 | CX LogD: -4.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: 0.97 |
| 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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