ID: ALA45640
Chembl Id: CHEMBL45640
PubChem CID: 11325495
Max Phase: Preclinical
Molecular Formula: C13H20N2O9
Molecular Weight: 348.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@](CCC(=O)O)(NC(=O)N[C@@](C)(CCC(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C13H20N2O9/c1-12(9(20)21,5-3-7(16)17)14-11(24)15-13(2,10(22)23)6-4-8(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H2,14,15,24)/t12-,13-/m0/s1
Standard InChI Key: VPWIGZBUUKWXEM-STQMWFEESA-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: 348.31 | Molecular Weight (Monoisotopic): 348.1169 | AlogP: -0.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 190.33 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.98 | CX Basic pKa: ┄ | CX LogP: -0.66 | CX LogD: -13.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: 0.13 |
| 1. Kozikowski AP, Zhang J, Nan F, Petukhov PA, Grajkowska E, Wroblewski JT, Yamamoto T, Bzdega T, Wroblewska B, Neale JH.. (2004) Synthesis of urea-based inhibitors as active site probes of glutamate carboxypeptidase II: efficacy as analgesic agents., 47 (7): [PMID:15027864] [10.1021/jm0306226] |
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