tenapanor   Click here for help

GtoPdb Ligand ID: 8449

Synonyms: AZD-1722 | AZD1722 | Ibsrela® | RDX-5791
Approved drug
tenapanor is an approved drug (FDA (2019))
Compound class: Synthetic organic
Comment: Tenapanor is an inhibitor of the sodium/hydrogen exchanger 3 (NHE3, gene symbol SLC9A3) [4]. Tenapanor is Compound 236 in patent US8541448 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 18
Hydrogen bond donors 6
Rotatable bonds 33
Topological polar surface area 234.76
Molecular weight 1142.31
XLogP 4.43
No. Lipinski's rules broken 3
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Canonical SMILES O=C(NCCOCCOCCNS(=O)(=O)c1cccc(c1)C1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)C1CN(C)Cc2c1cc(Cl)cc2Cl
Isomeric SMILES O=C(NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c1cc(Cl)cc2Cl
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9652 tenapanor
Synonyms Click here for help
AZD-1722 | AZD1722 | Ibsrela® | RDX-5791
Database Links Click here for help
CAS Registry No. 1234423-95-6-0
ChEMBL Ligand CHEMBL3304485
DrugCentral Ligand 5349
GtoPdb PubChem SID 252166659
PubChem CID 71587953
Search Google for chemical match using the InChIKey DNHPDWGIXIMXSA-CXNSMIOJSA-N
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UniChem Compound Search for chemical match using the InChIKey DNHPDWGIXIMXSA-CXNSMIOJSA-N
UniChem Connectivity Search for chemical match using the InChIKey DNHPDWGIXIMXSA-CXNSMIOJSA-N
Wikipedia Tenapanor