| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171732
Max Phase: Preclinical
Molecular Formula: C44H58ClF3N4O11S
Molecular Weight: 943.48
Associated Items:
Representations
Canonical SMILES: COCCN(CCOCCOCCOCCOCCOCCOCc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1)CC(=O)O
Standard InChI: InChI=1S/C44H58ClF3N4O11S/c1-43(2)10-9-34-37(27-43)64-42(39(34)41(56)51-49-28-31-7-8-36(45)35(26-31)44(46,47)48)50-40(55)33-6-4-5-32(25-33)30-63-24-23-62-22-21-61-20-19-60-18-17-59-16-15-58-14-12-52(11-13-57-3)29-38(53)54/h4-8,25-26,28H,9-24,27,29-30H2,1-3H3,(H,50,55)(H,51,56)(H,53,54)/b49-28+
Standard InChI Key: KDDSSBXRLQRJDR-GBIUOOPFSA-N
Associated Targets(Human)
Sodium-dependent phosphate transport protein 2B 105 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 943.48 | Molecular Weight (Monoisotopic): 942.3463 | AlogP: 6.58 | #Rotatable Bonds: 30 |
| Polar Surface Area: 175.71 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.45 | CX Basic pKa: 9.00 | CX LogP: 4.78 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.04 | Np Likeness Score: -1.18 |
References
| 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] |
Source
Source(1):