N,N'-(10,17-dioxo-3,6,21,24-tetraoxa-9,11,16,18-tetraazahexacosane-1,26-diyl)bis(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)

ID: ALA3892919

Chembl Id: CHEMBL3892919

PubChem CID: 86672374

Max Phase: Preclinical

Molecular Formula: C54H74Cl4N8O12S2

Molecular Weight: 1233.18

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-5-9-43(10-6-39)79(69,70)63-17-21-75-25-29-77-27-23-73-19-15-61-53(67)59-13-3-4-14-60-54(68)62-16-20-74-24-28-78-30-26-76-22-18-64-80(71,72)44-11-7-40(8-12-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-12,31-34,47-48,63-64H,3-4,13-30,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68)

Standard InChI Key:  ZPANXMBRBMXECG-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: 1233.18Molecular Weight (Monoisotopic): 1230.3622AlogP: #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]