ID: ALA47477
Chembl Id: CHEMBL47477
PubChem CID: 11405975
Max Phase: Preclinical
Molecular Formula: C11H16N10O5
Molecular Weight: 368.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)c1nnn[nH]1)c1nnn[nH]1
Standard InChI: InChI=1S/C11H16N10O5/c22-7(23)3-1-5(9-14-18-19-15-9)12-11(26)13-6(2-4-8(24)25)10-16-20-21-17-10/h5-6H,1-4H2,(H,22,23)(H,24,25)(H2,12,13,26)(H,14,15,18,19)(H,16,17,20,21)/t5-,6-/m0/s1
Standard InChI Key: CNHFZKJGXRYETP-WDSKDSINSA-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: 368.31 | Molecular Weight (Monoisotopic): 368.1305 | AlogP: -1.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 224.65 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.08 | CX Basic pKa: ┄ | CX LogP: -2.38 | CX LogD: -12.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: -0.87 |
| 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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