| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA367174
Max Phase: Preclinical
Molecular Formula: C25H32N2O5S
Molecular Weight: 472.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C25H32N2O5S/c1-16(2)12-20(33)15-23(29)26-21(13-17-6-4-3-5-7-17)24(30)27-22(25(31)32)14-18-8-10-19(28)11-9-18/h3-11,16,20-22,28,33H,12-15H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)
Standard InChI Key: YEXFSKCFFQBJBR-UHFFFAOYSA-N
Associated Targets(Human)
Angiotensin-converting enzyme 1423 Activities
Endothelin-converting enzyme 1 674 Activities
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Associated Targets(non-human)
Neprilysin 341 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neprilysin 9 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 472.61 | Molecular Weight (Monoisotopic): 472.2032 | AlogP: 2.97 | #Rotatable Bonds: 12 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 0.13 |
References
| 1. Gomez-Monterrey I, Turcaud S, Lucas E, Bruetschy L, Roques BP, Fournié-Zaluski MC.. (1993) Exploration of neutral endopeptidase active site by a series of new thiol-containing inhibitors., 36 (1): [PMID:8421293] [10.1021/jm00053a011] |
| 2. Olimpieri F, Tambaro S, Fustero S, Lazzari P, Sanchez-Roselló M, Pani L, Volonterio A, Zanda M.. (2009) Synthesis and enzymatic evaluation of novel partially fluorinated thiol dual ACE/NEP inhibitors., 19 (16): [PMID:19596577] [10.1016/j.bmcl.2009.06.064] |
Source
Source(1):