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Compounds
ALA3953181

N,N'-(1,1'-(1,4-phenylenebis(azanediyl))bis(1-oxo-5,8,11-trioxa-2-azatridecane-13,1-diyl))bis(3-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)

ID: ALA3953181

Chembl Id: CHEMBL3953181

PubChem CID: 89054734

Max Phase: Preclinical

Molecular Formula: C56H70Cl4N8O12S2

Molecular Weight: 1253.17

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C56H70Cl4N8O12S2/c1-67-35-49(47-31-41(57)33-53(59)51(47)37-67)39-3-11-45(12-4-39)81(71,72)63-17-21-77-25-29-79-27-23-75-19-15-61-55(69)65-43-7-9-44(10-8-43)66-56(70)62-16-20-76-24-28-80-30-26-78-22-18-64-82(73,74)46-13-5-40(6-14-46)50-36-68(2)38-52-48(50)32-42(58)34-54(52)60/h3-14,31-34,49-50,63-64H,15-30,35-38H2,1-2H3,(H2,61,65,69)(H2,62,66,70)

Standard InChI Key: JZNHLRJKVACGFM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3953181
1-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyla

Associated Targets(Human)

SLC9A3 Tclin Sodium/hydrogen exchanger 3 (483 Activities)

Discover Target: SLC9A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Slc9a3 Sodium/hydrogen exchanger 3 (503 Activities)

Discover Target: Slc9a3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1253.17	Molecular Weight (Monoisotopic): 1250.3309	AlogP: ┄	#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]

Source

Source(2):