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Tenapanor 100mg

CAT: 0628-A14011-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A14011-100Size:100 mg
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CAS Number
1234423-95-0

Chemical Information

Tenapanor

Tenapanor is a novel, small molecule medication approved in September 2019 for the treatment of constipation-predominant irritable bowel-syndrome (IBS-C). It was first designed and synthesized in 2012. As an inhibitor of the sodium/hydrogen exchanger isoform 3 (NHE3) transporter, it is the first and currently only medication within its class and therefore exists as a novel alternative in the treatment of IBS-C. In October 2023, tenapanor was approved for the treatment of chronic kidney disease.

CAS Number1234423-95-0
PubChem CID71587953
IUPAC Name1-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
Molecular FormulaC50H66Cl4N8O10S2
Molecular Weight1145.0
XLogP5.1
Topological Polar Surface Area235
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Heavy Atom Count74
Formal Charge0
Complexity1770
SMILES
CN1C[C@H](C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C4=CC=CC(=C4)[C@@H]5CN(CC6=C5C=C(C=C6Cl)Cl)C
InChI
InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1
InChIKey
DNHPDWGIXIMXSA-CXNSMIOJSA-N
Chemical Structure
2D Structure
2D structure of Tenapanor
CAS: 1234423-95-0
CID: 71587953
Formula: C50H66Cl4N8O10S2
MW: 1145.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1145.0
XLogP35.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Exact Mass1144.306793
Monoisotopic Mass1142.309743
Topological Polar Surface Area235 Ų
Heavy Atom Count74
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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