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Chemical structure of NaPi2b-IN-2

GC70944

NaPi2b-IN-2

Also known as 4-[2-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-pentan-3-ylamino]ethyl-methylamino]-4-oxobutanoic acid

NaPi2b-IN-2 (compound 5) is a potent inhibitor of sodium-dependent transport protein 2b (SLC34A2, NaPi2b), with an IC50 of 38 nM for human NaPi2b

ChemicalCAS2227445-31-8MW814.36FormulaC41H47ClF3N5O5S
CAS number
2227445-31-8
Molecular weight
814.36
Formula
C41H47ClF3N5O5S
Solubility
DMSO ： 100 mg/mL (122·80 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
IHCQIEZWVTZYDU-UHFFFAOYSA-N
Catalogue number
GC70944
Brand
GLPBIO
Computed properties PubChem CID 140312704 · XLogP 6.5 · TPSA 153 Ų · H-bond donors 2
XLogP
6.5
TPSA
153 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
16
Heavy atoms
56

SMILES CCC(CC)N(CCN(C)C(=O)CCC(=O)O)CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)(C)C)C(=O)C4=CN(N=C4)C5=CC(=C(C=C5)Cl)C(F)(F)F

Computed descriptors from PubChem (CID 140312704), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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