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

ID: ALA5170188

Chembl Id: CHEMBL5170188

PubChem CID: 168270875

Max Phase: Preclinical

Molecular Formula: C49H64Cl4N6O11S2

Molecular Weight: 1119.03

Names and Identifiers

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

Standard InChI:  InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-5-3-7-39(25-35)71(61,62)56-11-15-67-19-23-69-21-17-65-13-9-54-49(60)55-10-14-66-18-22-70-24-20-68-16-12-57-72(63,64)40-8-4-6-36(26-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-8,25-30,43-44,56-57H,9-24,31-34H2,1-2H3,(H2,54,55,60)/t43-,44-/m0/s1

Standard InChI Key:  OXFMICNRYYAEKQ-CXNSMIOJSA-N

Alternative Forms

1. Parent:

   

   ALA5170188

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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: 1119.03

Molecular Weight (Monoisotopic): 1116.2829

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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