| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3251680
Max Phase: Preclinical
Molecular Formula: C15H20N2O4
Molecular Weight: 292.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C15H20N2O4/c16-11(9-10-5-2-1-3-6-10)13(18)14(19)17-8-4-7-12(17)15(20)21/h1-3,5-6,11-13,18H,4,7-9,16H2,(H,20,21)/t11-,12+,13+/m1/s1
Standard InChI Key: KTXOSNPEUDHINY-AGIUHOORSA-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: 292.33 | Molecular Weight (Monoisotopic): 292.1423 | AlogP: -0.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: 8.35 | CX LogP: -2.08 | CX LogD: -2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 0.07 |
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):