| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177646
Max Phase: Preclinical
Molecular Formula: C21H26ClKNO6P
Molecular Weight: 419.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCNC(=O)C(Cc1ccccc1)CP(=O)(O)OCCc1ccccc1.[Cl-].[K+]
Standard InChI: InChI=1S/C21H26NO6P.ClH.K/c23-20(24)11-13-22-21(25)19(15-18-9-5-2-6-10-18)16-29(26,27)28-14-12-17-7-3-1-4-8-17;;/h1-10,19H,11-16H2,(H,22,25)(H,23,24)(H,26,27);1H;/q;;+1/p-1
Standard InChI Key: MYNJKHDWLQGTQW-UHFFFAOYSA-M
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: 419.41 | Molecular Weight (Monoisotopic): 419.1498 | AlogP: 2.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.82 | CX Basic pKa: | CX LogP: 2.36 | CX LogD: -2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.08 |
References
| 1. De Lombaert S, Erion MD, Tan J, Blanchard L, el-Chehabi L, Ghai RD, Sakane Y, Berry C, Trapani AJ.. (1994) N-Phosphonomethyl dipeptides and their phosphonate prodrugs, a new generation of neutral endopeptidase (NEP, EC 3.4.24.11) inhibitors., 37 (4): [PMID:8120868] [10.1021/jm00030a009] |
Source
Source(1):