| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA281394
Max Phase: Preclinical
Molecular Formula: C16H25N3NaO5PS
Molecular Weight: 403.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCC(NC(Cc1ccccc1)NP(=O)([O-])CNC(C)=O)C(=O)O.[Na+]
Standard InChI: InChI=1S/C16H26N3O5PS.Na/c1-12(20)17-11-25(23,24)19-15(10-13-6-4-3-5-7-13)18-14(16(21)22)8-9-26-2;/h3-7,14-15,18H,8-11H2,1-2H3,(H,17,20)(H,21,22)(H2,19,23,24);/q;+1/p-1
Standard InChI Key: XMOKHBOOXVKHTC-UHFFFAOYSA-M
Associated Targets(Human)
Angiotensin-converting enzyme 1423 Activities
Associated Targets(non-human)
Neprilysin 537 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Angiotensin-converting enzyme-related carboxypeptidase 13 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: 403.44 | Molecular Weight (Monoisotopic): 403.1331 | AlogP: 1.22 | #Rotatable Bonds: 12 |
| Polar Surface Area: 127.76 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 9.33 | CX LogP: -1.76 | CX LogD: -4.55 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: -0.15 |
References
| 1. Elliott RL, Marks N, Berg MJ, Portoghese PS.. (1985) Synthesis and biological evaluation of phosphonamidate peptide inhibitors of enkephalinase and angiotensin-converting enzyme., 28 (9): [PMID:2993614] [10.1021/jm00147a015] |
Source
Source(1):