| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA164965
Max Phase: Preclinical
Molecular Formula: C12H16N2O3
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m1/s1
Standard InChI Key: MIDZLCFIAINOQN-PSASIEDQSA-N
Associated Targets(non-human)
Neprilysin 537 Activities
Molecule Features
| Natural Product: Yes | 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: 236.27 | Molecular Weight (Monoisotopic): 236.1161 | AlogP: 0.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.42 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 8.01 | CX LogP: -1.72 | CX LogD: -1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 0.08 |
References
| 1. Fournié-Zaluski MC, Lucas-Soroca E, Devin J, Roques BP.. (1986) 1H NMR configurational correlation for retro-inverso dipeptides: application to the determination of the absolute configuration of "enkephalinase" inhibitors. Relationships between stereochemistry and enzyme recognition., 29 (5): [PMID:3517331] [10.1021/jm00155a027] |
Source
Source(1):