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

ID: ALA5170002

Chembl Id: CHEMBL5170002

PubChem CID: 168270545

Max Phase: Preclinical

Molecular Formula: C48H60Cl4N6O10S2

Molecular Weight: 1086.99

Names and Identifiers

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

Standard InChI:  InChI=1S/C48H60Cl4N6O10S2/c1-57-29-41(39-25-35(49)27-45(51)43(39)31-57)33-5-3-7-37(23-33)69(61,62)55-13-17-67-21-19-65-15-11-53-47(59)9-10-48(60)54-12-16-66-20-22-68-18-14-56-70(63,64)38-8-4-6-34(24-38)42-30-58(2)32-44-40(42)26-36(50)28-46(44)52/h3-8,23-28,41-42,55-56H,9-22,29-32H2,1-2H3,(H,53,59)(H,54,60)/t41-,42-/m0/s1

Standard InChI Key:  HOEUFIGPLAGCMD-COCZKOEFSA-N

Alternative Forms

1. Parent:

   

   ALA5170002

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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: 1086.99

Molecular Weight (Monoisotopic): 1084.2566

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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