ID: ALA295457
Chembl Id: CHEMBL295457
PubChem CID: 44293359
Max Phase: Preclinical
Molecular Formula: C25H28N2O9
Molecular Weight: 500.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](C[C@H](Cc1ccccc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C25H28N2O9/c28-21(29)17(11-15-7-3-1-4-8-15)13-19(23(32)33)26-25(36)27-20(24(34)35)14-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,26,27,36)/t17-,18+,19-,20-/m0/s1
Standard InChI Key: SDEPYJBVWCWBDM-YRPNKDGESA-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: 500.50 | Molecular Weight (Monoisotopic): 500.1795 | AlogP: 1.86 | #Rotatable Bonds: 14 |
| Polar Surface Area: 190.33 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.11 | CX Basic pKa: ┄ | CX LogP: 2.71 | CX LogD: -10.05 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.09 |
| 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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