| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2372593
Max Phase: Preclinical
Molecular Formula: C17H24N2O5
Molecular Weight: 336.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C17H24N2O5/c1-11(2)8-14(17(23)24)19-16(22)13(18-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13-14,18H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1
Standard InChI Key: JETREHBNPJNSMA-KBPBESRZSA-N
Associated Targets(non-human)
Neprilysin 36 Activities
Angiotensin-converting enzyme 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 336.39 | Molecular Weight (Monoisotopic): 336.1685 | AlogP: 0.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: 7.87 | CX LogP: -0.99 | CX LogD: -4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: 0.08 |
References
| 1. Fournié-Zaluski MC, Chaillet P, Soroca-Lucas E, Marçais-Collado H, Costentin J, Roques BP.. (1983) New carboxyalkyl inhibitors of brain enkephalinase: synthesis, biological activity, and analgesic properties., 26 (1): [PMID:6298420] [10.1021/jm00355a013] |
Source
Source(1):