General Information of the Compound
Compound ID
CP0431463
Compound Name
US10272079, Compound 002
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Synonyms
1234423-95-0
3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)-N-(26-((3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfonamido)-10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosyl)benzenesulfonamide
AZD 1722
AZD-1722
BCP24892
BCP28554
CHEMBL3304485
DTXSID40154016
EX-A2506
GTPL8449
SCHEMBL15267600
Tenapanor
Tenapanor [USAN:INN]
Tenapanor(free base)
UNII-WYD79216A6
WYD79216A6
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Structure
Formula
C50H66Cl4N8O10S2
Molecular Weight
1145.07
Canonical SMILES
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1
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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
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InChIKey
DNHPDWGIXIMXSA-CXNSMIOJSA-N
CAS
1234423-95-0
Physicochemical Property
logP
6.1566
Rotatable Bonds
29
Heavy Atom Count
74
Polar Areas
218
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
12
Complexity
74

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71587953
ChEMBL ID
CHEMBL3304485
DrugBank ID
DB11761
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03762, Sodium/hydrogen exchanger 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000422 OK
 Cell Line Info 
Didelphis virginiana (North American opossum)  2
1
IC50 = 0.5012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 5.012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04309, Sodium/hydrogen exchanger 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000422 OK
 Cell Line Info 
Didelphis virginiana (North American opossum)  2
1
IC50 = 9.333 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 15.85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Tenapanor )
Drug Name Tenapanor
Company AstraZeneca
Indication
Irritable bowel syndrome
Approved
Constipation
Phase 2
Kidney disease
Phase 2
Target(s)
Sodium/hydrogen exchanger 3 (SLC9A3)
 Target Info 
Modulator