ID: ALA3251677
Chembl Id: CHEMBL3251677
PubChem CID: 57052952
Max Phase: Preclinical
Molecular Formula: C12H16N2O4
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(17)12(18)14-7-10(15)16/h1-5,9,11,17H,6-7,13H2,(H,14,18)(H,15,16)/t9-,11+/m1/s1
Standard InChI Key: GAFNVJIFDNKAIU-KOLCDFICSA-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: 252.27 | Molecular Weight (Monoisotopic): 252.1110 | AlogP: -0.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.52 | CX Basic pKa: 8.35 | CX LogP: -2.92 | CX LogD: -2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: 0.24 |
| 1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T.. (1977) Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B., 20 (4): [PMID:850237] [10.1021/jm00214a010] |
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