ID: ALA301575
Chembl Id: CHEMBL301575
PubChem CID: 11395389
Max Phase: Preclinical
Molecular Formula: C14H19N7O7
Molecular Weight: 397.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCCn1nnnc1[C@H](CCC(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C14H19N7O7/c15-6-1-7-21-12(18-19-20-21)8(2-4-10(22)23)16-14(28)17-9(13(26)27)3-5-11(24)25/h8-9H,1-5,7H2,(H,22,23)(H,24,25)(H,26,27)(H2,16,17,28)/t8-,9-/m0/s1
Standard InChI Key: WONQKJUDEUBCNI-IUCAKERBSA-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: 397.35 | Molecular Weight (Monoisotopic): 397.1346 | AlogP: -0.89 | #Rotatable Bonds: 12 |
| Polar Surface Area: 220.42 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.87 | CX Basic pKa: ┄ | CX LogP: -2.06 | CX LogD: -12.15 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -1.30 |
| 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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