| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA555862
Max Phase: Preclinical
Molecular Formula: C17H32ClN3O4S
Molecular Weight: 373.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCC[C@@H](NC(=O)C1CCCCCCC(CS)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C17H31N3O4S.ClH/c18-10-6-5-9-14(17(23)24)20-16(22)13-8-4-2-1-3-7-12(11-25)15(21)19-13;/h12-14,25H,1-11,18H2,(H,19,21)(H,20,22)(H,23,24);1H/t12?,13?,14-;/m1./s1
Standard InChI Key: UWCHZBLBKKUVFU-YLIRPONSSA-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: 373.52 | Molecular Weight (Monoisotopic): 373.2035 | AlogP: 1.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.52 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 10.44 | CX LogP: -1.08 | CX LogD: -1.09 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: 0.48 |
References
| 1. MacPherson LJ, Bayburt EK, Capparelli MP, Bohacek RS, Clarke FH, Ghai RD, Sakane Y, Berry CJ, Peppard JV, Trapani AJ.. (1993) Design and synthesis of an orally active macrocyclic neutral endopeptidase 24.11 inhibitor., 36 (24): [PMID:8254611] [10.1021/jm00076a009] |
Source
Source(1):