ID: ALA5174202

Max Phase: Preclinical

Molecular Formula: C18H15Cl2F3N4OS

Molecular Weight: 463.31

Associated Items:

Representations

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

Associated Targets(Human)

Sodium-dependent phosphate transport protein 2B 105 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 463.31Molecular Weight (Monoisotopic): 462.0296AlogP: 6.14#Rotatable Bonds: 3
Polar Surface Area: 63.83Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 6.54CX Basic pKa: 0.94CX LogP: 7.04CX LogD: 6.18
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.51Np Likeness Score: -1.51

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