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

ID: ALA3990607

Chembl Id: CHEMBL3990607

PubChem CID: 86672348

Max Phase: Preclinical

Molecular Formula: C52H68Cl4N6O12S2

Molecular Weight: 1175.09

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C52H68Cl4N6O12S2/c1-61-33-45(43-29-39(53)31-49(55)47(43)35-61)37-5-3-7-41(27-37)75(65,66)59-13-17-71-21-25-73-23-19-69-15-11-57-51(63)9-10-52(64)58-12-16-70-20-24-74-26-22-72-18-14-60-76(67,68)42-8-4-6-38(28-42)46-34-62(2)36-48-44(46)30-40(54)32-50(48)56/h3-8,27-32,45-46,59-60H,9-26,33-36H2,1-2H3,(H,57,63)(H,58,64)

Standard InChI Key:  MYECOULROLTFLA-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: 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: 1175.09Molecular Weight (Monoisotopic): 1172.3091AlogP: #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