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Compounds
ALA3991236

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

ID: ALA3991236

Chembl Id: CHEMBL3991236

PubChem CID: 89054641

Max Phase: Preclinical

Molecular Formula: C49H63Cl4N7O10S2

Molecular Weight: 1116.03

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1

Standard InChI: InChI=1S/C49H63Cl4N7O10S2/c1-58-28-42(40-24-36(50)26-46(52)44(40)30-58)34-4-8-38(9-5-34)71(63,64)56-14-18-69-22-20-67-16-12-54-48(61)32-60(3)33-49(62)55-13-17-68-21-23-70-19-15-57-72(65,66)39-10-6-35(7-11-39)43-29-59(2)31-45-41(43)25-37(51)27-47(45)53/h4-11,24-27,42-43,56-57H,12-23,28-33H2,1-3H3,(H,54,61)(H,55,62)

Standard InChI Key: ZMEKFQYEQSUZPA-UHFFFAOYSA-N

Alternative Forms

Alternative Forms:

ALA3991236
---
Parent:

ALA3991236
N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2-[[2-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamin

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: 1116.03	Molecular Weight (Monoisotopic): 1113.2832	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. 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(1):

Scientific Literature