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NaPi2b-IN-2

CAT: 0804-HY-145894-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145894-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
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. NaPi2b-IN-2 can be used for the research of hyperphosphatemia[1].
CAS Number
2227445-31-8
UNSPSC
12352005
Target
Sodium Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/napi2b-in-2.html
Purity
99.02
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NC1=C(C2=C(S1)CC(C)(CC2)C)C(C3=CN(C4=CC(C(F)(F)F)=C(Cl)C=C4)N=C3)=O)C5=CC(CN(C(CC)CC)CCN(C)C(CCC(O)=O)=O)=CC=C5
Molecular Formula
C41H47ClF3N5O5S
Molecular Weight
814.36
References & Citations
[1]Ushiki Y, et, al. Design, synthesis and biological evaluation of novel 1H-pyrazole-4-carbonyl-4,5,6,7-tetrahydrobenzo [b]thiophene derivatives as gut-selective NaPi2b inhibitors. Bioorg Med Chem Lett. 2022 Mar 1;59:128572.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NaPi2b-IN-2
CAS Number2227445-31-8
PubChem CID140312704
IUPAC Name4-[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
Molecular FormulaC41H47ClF3N5O5S
Molecular Weight814.4
XLogP6.5
Topological Polar Surface Area153
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count56
Formal Charge0
Complexity1370
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
InChI
InChI=1S/C41H47ClF3N5O5S/c1-6-28(7-2)49(18-17-48(5)34(51)13-14-35(52)53)23-25-9-8-10-26(19-25)38(55)47-39-36(30-15-16-40(3,4)21-33(30)56-39)37(54)27-22-46-50(24-27)29-11-12-32(42)31(20-29)41(43,44)45/h8-12,19-20,22,24,28H,6-7,13-18,21,23H2,1-5H3,(H,47,55)(H,52,53)
InChIKey
IHCQIEZWVTZYDU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NaPi2b-IN-2
CAS: 2227445-31-8
CID: 140312704
Formula: C41H47ClF3N5O5S
MW: 814.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight814.4
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass813.2938530
Monoisotopic Mass813.2938530
Topological Polar Surface Area153 Ų
Heavy Atom Count56
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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