ID: ALA415916
Chembl Id: CHEMBL415916
PubChem CID: 11244637
Max Phase: Preclinical
Molecular Formula: C15H18N2O7
Molecular Weight: 338.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H18N2O7/c18-12(19)7-6-10(13(20)21)16-15(24)17-11(14(22)23)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)(H,20,21)(H,22,23)(H2,16,17,24)/t10-,11-/m0/s1
Standard InChI Key: FIZIVPDRBUXLJQ-QWRGUYRKSA-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: 338.32 | Molecular Weight (Monoisotopic): 338.1114 | AlogP: 0.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 153.03 | Molecular Species: ACID | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: ┄ | CX LogP: 0.48 | CX LogD: -9.32 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.04 |
| 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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