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ID: ALA5079709
Max Phase: Preclinical
Molecular Formula: C17H25F3N2O5S
Molecular Weight: 426.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)S(=O)(=O)c1cc(C(=O)O)c(O)cc1NCCCCCCCC(F)(F)F
Standard InChI: InChI=1S/C17H25F3N2O5S/c1-22(2)28(26,27)15-10-12(16(24)25)14(23)11-13(15)21-9-7-5-3-4-6-8-17(18,19)20/h10-11,21,23H,3-9H2,1-2H3,(H,24,25)
Standard InChI Key: ZVTDZLUHVSFIEB-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 12 member 5 37 Activities
Solute carrier family 12 member 2 75 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: Unknown | 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: 426.46 | Molecular Weight (Monoisotopic): 426.1436 | AlogP: 3.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.88 |
References
| 1. Borgogno M, Savardi A, Manigrasso J, Turci A, Portioli C, Ottonello G, Bertozzi SM, Armirotti A, Contestabile A, Cancedda L, De Vivo M.. (2021) Design, Synthesis, In Vitro and In Vivo Characterization of Selective NKCC1 Inhibitors for the Treatment of Core Symptoms in Down Syndrome., 64 (14.0): [PMID:34137257] [10.1021/acs.jmedchem.1c00603] |
Source
Source(1):