| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3251682
Max Phase: Preclinical
Molecular Formula: C15H20N2O6
Molecular Weight: 324.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H20N2O6/c16-10(8-9-4-2-1-3-5-9)13(20)14(21)17-11(15(22)23)6-7-12(18)19/h1-5,10-11,13,20H,6-8,16H2,(H,17,21)(H,18,19)(H,22,23)/t10-,11+,13+/m1/s1
Standard InChI Key: LUVJWVOAVJJTRA-MDZLAQPJSA-N
Associated Targets(non-human)
Aminopeptidase B 89 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 324.33 | Molecular Weight (Monoisotopic): 324.1321 | AlogP: -0.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.95 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.21 | CX Basic pKa: 8.35 | CX LogP: -3.03 | CX LogD: -5.91 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: 0.54 |
References
| 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] |
Source
Source(1):