ID: ALA3901687

Max Phase: Preclinical

Molecular Formula: C52H62Cl4N8O10S2

Molecular Weight: 1165.06

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)

Standard InChI Key:  FZUDFYJYAGEEMC-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: 1165.06

Molecular Weight (Monoisotopic): 1162.2784

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

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