ID: ALA3984342

Max Phase: Preclinical

Molecular Formula: C54H74Cl4N8O12S2

Molecular Weight: 1233.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68)

Standard InChI Key:  PJKBRZFUUFGQJK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1233.18

Molecular Weight (Monoisotopic): 1230.3622

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

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CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1.  (2013)  Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders, 

2. 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(2):

• Scientific Literature
• Patent Bioactivity Data