ID: ALA298530
Chembl Id: CHEMBL298530
PubChem CID: 11393150
Max Phase: Preclinical
Molecular Formula: C14H16N2O7
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O
Standard InChI: InChI=1S/C14H16N2O7/c17-10(18)7-6-9(12(19)20)15-14(23)16-11(13(21)22)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,17,18)(H,19,20)(H,21,22)(H2,15,16,23)/t9-,11-/m0/s1
Standard InChI Key: BHWSUJZHJLACCJ-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: 324.29 | Molecular Weight (Monoisotopic): 324.0958 | AlogP: 0.43 | #Rotatable Bonds: 8 |
| 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: 3.04 | CX Basic pKa: ┄ | CX LogP: 0.19 | CX LogD: -9.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.27 |
| 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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