| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA164955
Max Phase: Preclinical
Molecular Formula: C16H23NO3S
Molecular Weight: 309.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1
Standard InChI: InChI=1S/C16H23NO3S/c1-11(2)8-14(16(19)20)15(18)17-13(10-21)9-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m0/s1
Standard InChI Key: IFDBSSIZDWPRKI-KBPBESRZSA-N
Associated Targets(non-human)
Neprilysin 537 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: 309.43 | Molecular Weight (Monoisotopic): 309.1399 | AlogP: 2.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.51 | 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):