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Compounds
ALA5194676

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

ID: ALA5194676

Chembl Id: CHEMBL5194676

PubChem CID: 90848037

Max Phase: Preclinical

Molecular Formula: C56H70Cl4N8O12S2

Molecular Weight: 1253.17

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1

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

Standard InChI Key: SGLYPVFGKAWJET-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA5194676
US10543207, Example 209

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:	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. 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