| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114199
Max Phase: Preclinical
Molecular Formula: C22H25NO5
Molecular Weight: 383.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C22H25NO5/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m0/s1
Standard InChI Key: JUUGRNXBMBREMY-OALUTQOASA-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: 383.44 | Molecular Weight (Monoisotopic): 383.1733 | AlogP: 2.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: -2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.04 |
References
| 1. Ksander GM, Diefenbacher CG, Yuan AM, Clark F, Sakane Y, Ghai RD.. (1989) Enkephalinase inhibitors. 1. 2,4-Dibenzylglutaric acid derivatives., 32 (12): [PMID:2585440] [10.1021/jm00132a005] |
Source
Source(1):