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ID: ALA560409
Max Phase: Preclinical
Molecular Formula: C22H23F3N2O5S
Molecular Weight: 484.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(S)C(F)(F)F)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
Standard InChI: InChI=1S/C22H23F3N2O5S/c23-22(24,25)18(33)12-19(29)26-16(10-13-4-2-1-3-5-13)20(30)27-17(21(31)32)11-14-6-8-15(28)9-7-14/h1-9,16-18,28,33H,10-12H2,(H,26,29)(H,27,30)(H,31,32)
Standard InChI Key: UZSANIKXISYLDQ-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 9 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 |
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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: 484.50 | Molecular Weight (Monoisotopic): 484.1280 | AlogP: 2.48 | #Rotatable Bonds: 10 |
| 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: 3.21 | CX LogD: -0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.00 |
References
| 1. 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):