Tenapanor - Moligand™, ≥97% , Inhibitor of Sodium/hydrogen exchanger 3, CAS No.1234423-95-0, Inhibitor of Sodium/hydrogen exchanger 3

CAS: 1234423-95-0 Cat. No.: T614379 Molecular Weight: 1145.05 EC Number: 812-478-5

GRADE & PURITY Moligand™, ≥97%

Synonyms

tenapanorum | WYD79216A6 | AC-36104 | US10272079, Compound 002 | HY-15991 | (S)-3-hydroxy-2-methyl-Propanoate | Tenapanor | DTXSID40154016 | Tenapanor (USAN/INN) | Tenapanor; AZD1722; RDX5791 | EX-A2506 | KBio2_003958

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tenapanor (AZD1722) is a potent sodium/hydrogen exchanger isoform 3 (NHE3) inhibitor. Tenapanor reduces intestinal phosphate absorption predominantly through reduction of passive paracellular phosphate flux. Tenapanor has the potential for the research of hyperphosphatemia.

Specifications

Synonyms

tenapanorum | WYD79216A6 | AC-36104 | US10272079, Compound 002 | HY-15991 | (S)-3-hydroxy-2-methyl-Propanoate | Tenapanor | DTXSID40154016 | Tenapanor (USAN/INN) | Tenapanor; AZD1722; RDX5791 | EX-A2506 | KBio2_003958

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Sodium/hydrogen exchanger 3

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC(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)C5CN(CC6=C5C=C(C=C6Cl)Cl)C
• IUPAC Name: 1-[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
• InChIKey: DNHPDWGIXIMXSA-CXNSMIOJSA-N
• 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
• Isomeric 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
• Alternate CAS: 1234365-97-9
• Molecular Weight: 1145.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines
      • Subclass 4-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: 4-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-phenyltetrahydroisoquinolines
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Aralkylamines Organosulfonamides Aryl chlorides Aminosulfonyl compounds Ureas Trialkylamines Dialkyl ethers Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenyltetrahydroisoquinoline - Benzenesulfonamide - Benzenesulfonyl group - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Dialkyl ether - Ether - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC9A3 Tclin Sodium/hydrogen exchanger 3 (5 Activities)

Discover Target: SLC9A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC9A3 Tclin Sodium/hydrogen exchanger 3 (483 Activities)

Discover Target: SLC9A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Colon (26 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 1145.000 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 29
• Exact Mass: 1144.31 Da
• Monoisotopic Mass: 1142.31 Da
• Topological Polar Surface Area: 235.000 Ų
• Heavy Atom Count: 74
• Formal Charge: 0
• Complexity: 1770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1