| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA167249
Max Phase: Preclinical
Molecular Formula: C15H25NO3S
Molecular Weight: 299.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1CCC[C@@H](NC(=O)C2(CS)CCCCC2)C1
Standard InChI: InChI=1S/C15H25NO3S/c17-13(18)11-5-4-6-12(9-11)16-14(19)15(10-20)7-2-1-3-8-15/h11-12,20H,1-10H2,(H,16,19)(H,17,18)/t11-,12+/m0/s1
Standard InChI Key: XBBDRTXWJGOWFH-NWDGAFQWSA-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: 299.44 | Molecular Weight (Monoisotopic): 299.1555 | AlogP: 2.63 | #Rotatable Bonds: 4 |
| 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: 4.54 | CX Basic pKa: 0.22 | CX LogP: 2.86 | CX LogD: 0.07 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: 0.02 |
References
| 1. James K, Palmer MJ. (1993) Gem-cycloalkyl substituted thiol inhibitors of neutral endopeptidase 24.11. Synthesis via nucleophilic opening of 2,2-spiro--lactones, 3 (5): [10.1016/S0960-894X(00)80674-5] |
Source
Source(1):