N,N'-(10-oxo-3,6,14,17-tetraoxa-9,11-diazanonadecane-1,19-diyl)bis(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)

ID: ALA3956290

Chembl Id: CHEMBL3956290

PubChem CID: 89051651

Max Phase: Preclinical

Molecular Formula: C45H56Cl4N6O9S2

Molecular Weight: 1030.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1

Standard InChI:  InChI=1S/C45H56Cl4N6O9S2/c1-54-27-39(37-23-33(46)25-43(48)41(37)29-54)31-3-7-35(8-4-31)65(57,58)52-13-17-63-21-19-61-15-11-50-45(56)51-12-16-62-20-22-64-18-14-53-66(59,60)36-9-5-32(6-10-36)40-28-55(2)30-42-38(40)24-34(47)26-44(42)49/h3-10,23-26,39-40,52-53H,11-22,27-30H2,1-2H3,(H2,50,51,56)

Standard InChI Key:  SXPBNCPKICHUFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3956290

   US10543207, Example 232

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1030.92

Molecular Weight (Monoisotopic): 1028.2304

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References

1.  (2013)  Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders, 

2. Jacobs JW, Leadbetter MR, Bell N, Koo-McCoy S, Carreras CW, He L, Kohler J, Kozuka K, Labonté ED, Navre M, Spencer AG, Charmot D..  (2022)  Discovery of Tenapanor: A First-in-Class Minimally Systemic Inhibitor of Intestinal Na⁺/H⁺ Exchanger Isoform 3.,  13  (7.0): [PMID:35859876] [10.1021/acsmedchemlett.2c00037]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data