rac-N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[2-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethoxy]acetamide

ID: ALA5185356

Chembl Id: CHEMBL5185356

PubChem CID: 86672353

Max Phase: Preclinical

Molecular Formula: C52H68Cl4N6O13S2

Molecular Weight: 1191.09

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)

Standard InChI Key:  OPWVGEUBXJEABG-UHFFFAOYSA-N

Associated Targets(Human)

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

Associated Targets(non-human)

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: Topical: 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: 1191.09Molecular Weight (Monoisotopic): 1188.3040AlogP: #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. 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