ID: ALA47416
Chembl Id: CHEMBL47416
PubChem CID: 11258369
Max Phase: Preclinical
Molecular Formula: C18H22N2O9
Molecular Weight: 410.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C18H22N2O9/c21-14(22)7-6-12(16(25)26)19-18(29)20-13(17(27)28)9-11(15(23)24)8-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,19,20,29)/t11-,12+,13+/m1/s1
Standard InChI Key: WGCYURIIBAMUQD-AGIUHOORSA-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: 410.38 | Molecular Weight (Monoisotopic): 410.1325 | AlogP: 0.39 | #Rotatable Bonds: 12 |
| 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: 0.59 | CX LogD: -12.33 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: 0.07 |
| 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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