ID: ALA416650
Chembl Id: CHEMBL416650
PubChem CID: 11244530
Max Phase: Preclinical
Molecular Formula: C12H18N2O9
Molecular Weight: 334.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H18N2O9/c1-5(9(17)18)4-7(11(21)22)14-12(23)13-6(10(19)20)2-3-8(15)16/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H2,13,14,23)/t5-,6-,7-/m0/s1
Standard InChI Key: QXXDQIOJKXRCGS-ACZMJKKPSA-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: 334.28 | Molecular Weight (Monoisotopic): 334.1012 | AlogP: -0.83 | #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: 2.92 | CX Basic pKa: ┄ | CX LogP: -0.99 | CX LogD: -14.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: 0.30 |
| 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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