N,N'-(2,2'-(2,2,-(2,2,-(1,4-phenylenebis(azanediyl))bis(oxomethylene)bis(azanediyl)bis(ethane-2,1-diyl))bis(oxy)bis(ethane-2,1-diyl))bis(oxy)bis(ethane-2,1-diyl))bis(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)

ID: ALA3902694

Chembl Id: CHEMBL3902694

PubChem CID: 89095561

Max Phase: Preclinical

Molecular Formula: C52H62Cl4N8O10S2

Molecular Weight: 1165.06

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)Nc3ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4)cc3)cc2)C1

Standard InChI:  InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-3-11-41(12-4-35)75(67,68)59-17-21-73-25-23-71-19-15-57-51(65)61-39-7-9-40(10-8-39)62-52(66)58-16-20-72-24-26-74-22-18-60-76(69,70)42-13-5-36(6-14-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-14,27-30,45-46,59-60H,15-26,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)

Standard InChI Key:  ORKSJZRXLAXWTJ-UHFFFAOYSA-N

Associated Targets(Human)

SLC9A3 Tclin Sodium/hydrogen exchanger 3 (483 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc9a3 Sodium/hydrogen exchanger 3 (503 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1165.06Molecular Weight (Monoisotopic): 1162.2784AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

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]