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

ID: ALA5202545

Chembl Id: CHEMBL5202545

PubChem CID: 168293934

Max Phase: Preclinical

Molecular Formula: C53H72Cl4N8O12S2

Molecular Weight: 1219.15

Names and Identifiers

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C53H72Cl4N8O12S2/c1-64-34-46(44-30-40(54)32-50(56)48(44)36-64)38-6-3-8-42(28-38)78(68,69)62-14-18-74-22-26-76-24-20-72-16-12-60-52(66)58-10-5-11-59-53(67)61-13-17-73-21-25-77-27-23-75-19-15-63-79(70,71)43-9-4-7-39(29-43)47-35-65(2)37-49-45(47)31-41(55)33-51(49)57/h3-4,6-9,28-33,46-47,62-63H,5,10-27,34-37H2,1-2H3,(H2,58,60,66)(H2,59,61,67)/t46-,47-/m0/s1

Standard InChI Key:  ZELWSNMQBCKLQN-MVRBIKRMSA-N

Alternative Forms

1. Parent:

   

   ALA5202545

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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

Calculated Properties

Molecular Weight: 1219.15

Molecular Weight (Monoisotopic): 1216.3465

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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