Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5174202
Max Phase: Preclinical
Molecular Formula: C18H15Cl2F3N4OS
Molecular Weight: 463.31
Associated Items:
ID: ALA5174202
Max Phase: Preclinical
Molecular Formula: C18H15Cl2F3N4OS
Molecular Weight: 463.31
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(Cl)c(Cl)cc1-n1c(O)nnc1Sc1ccc(C(F)(F)F)cn1
Standard InChI: InChI=1S/C18H15Cl2F3N4OS/c1-17(2,3)10-6-11(19)12(20)7-13(10)27-15(28)25-26-16(27)29-14-5-4-9(8-24-14)18(21,22)23/h4-8H,1-3H3,(H,25,28)
Standard InChI Key: AKILCIXCGXREKT-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 463.31 | Molecular Weight (Monoisotopic): 462.0296 | AlogP: 6.14 | #Rotatable Bonds: 3 |
Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 6.54 | CX Basic pKa: 0.94 | CX LogP: 7.04 | CX LogD: 6.18 |
Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.51 |
1. Maemoto M, Hirata Y, Hosoe S, Ouchi J, Uchii M, Takada H, Akizawa E, Yanagisawa A, Shuto S.. (2022) Development of potent non-acylhydrazone inhibitors of intestinal sodium-dependent phosphate transport protein 2b (NaPi2b)., 71 [PMID:35917765] [10.1016/j.bmc.2022.116944] |
2. Maemoto M, Hirata Y, Hosoe S, Ouchi J, Narushima K, Akizawa E, Tsuji Y, Takada H, Yanagisawa A, Shuto S.. (2022) Discovery of Gut-Restricted Small-Molecule Inhibitors of Intestinal Sodium-Dependent Phosphate Transport Protein 2b (NaPi2b) for the Treatment of Hyperphosphatemia., 65 (3.0): [PMID:35034442] [10.1021/acs.jmedchem.1c01474] |
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