ID: ALA50489
Chembl Id: CHEMBL50489
PubChem CID: 11439226
Max Phase: Preclinical
Molecular Formula: C14H16N2O8
Molecular Weight: 340.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C14H16N2O8/c17-8-3-1-7(2-4-8)11(13(22)23)16-14(24)15-9(12(20)21)5-6-10(18)19/h1-4,9,11,17H,5-6H2,(H,18,19)(H,20,21)(H,22,23)(H2,15,16,24)/t9-,11-/m0/s1
Standard InChI Key: PYEGHCSZCNESDB-ONGXEEELSA-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: 340.29 | Molecular Weight (Monoisotopic): 340.0907 | AlogP: 0.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 173.26 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.90 | CX Basic pKa: ┄ | CX LogP: -0.11 | CX LogD: -10.12 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: -0.02 |
| 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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