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ID: ALA551145
Max Phase: Preclinical
Molecular Formula: C13H13F4NO3S
Molecular Weight: 339.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(S)C(F)(F)F)NC(Cc1ccc(F)cc1)C(=O)O
Standard InChI: InChI=1S/C13H13F4NO3S/c14-8-3-1-7(2-4-8)5-9(12(20)21)18-11(19)6-10(22)13(15,16)17/h1-4,9-10,22H,5-6H2,(H,18,19)(H,20,21)
Standard InChI Key: PGJZLTNQRTXDPB-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: 339.31 | Molecular Weight (Monoisotopic): 339.0552 | AlogP: 2.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: -0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.48 |
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):