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ID: ALA551622
Max Phase: Preclinical
Molecular Formula: C15H15F3N2O3S
Molecular Weight: 360.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(S)C(F)(F)F)NC(Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI: InChI=1S/C15H15F3N2O3S/c16-15(17,18)12(24)6-13(21)20-11(14(22)23)5-8-7-19-10-4-2-1-3-9(8)10/h1-4,7,11-12,19,24H,5-6H2,(H,20,21)(H,22,23)
Standard InChI Key: JHEKOWDFMNIEBV-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: 360.36 | Molecular Weight (Monoisotopic): 360.0755 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: -0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -0.20 |
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):