| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA429227
Max Phase: Preclinical
Molecular Formula: C27H39N5NaO7P
Molecular Weight: 577.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)[C@H](C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]
Standard InChI: InChI=1S/C27H40N5O7P.Na/c1-17(2)13-23(27(36)37)31-24(15-19-7-5-4-6-8-19)32-40(38,39)16-29-25(34)18(3)30-26(35)22(28)14-20-9-11-21(33)12-10-20;/h4-12,17-18,22-24,31,33H,13-16,28H2,1-3H3,(H,29,34)(H,30,35)(H,36,37)(H2,32,38,39);/q;+1/p-1/t18-,22?,23?,24?;/m0./s1
Standard InChI Key: KVYYUWDRGXCXTD-ABJYFPSCSA-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 |
|---|
Angiotensin-converting enzyme-related carboxypeptidase 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 577.62 | Molecular Weight (Monoisotopic): 577.2665 | AlogP: 1.27 | #Rotatable Bonds: 16 |
| Polar Surface Area: 203.11 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.83 | CX Basic pKa: 9.81 | CX LogP: -4.66 | CX LogD: -3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: 0.21 |
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):