| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161397
Max Phase: Preclinical
Molecular Formula: C16H21NO5
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H21NO5/c1-10(2)8-13(16(21)22)17-14(18)12(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
Standard InChI Key: REOCNKZXONOGGX-UHFFFAOYSA-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 |
|---|
Mus musculus 284745 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: 307.35 | Molecular Weight (Monoisotopic): 307.1420 | AlogP: 1.55 | #Rotatable Bonds: 8 |
| 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: 3.67 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: -3.77 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 0.12 |
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):