ID: ALA5194676

Max Phase: Preclinical

Molecular Formula: C56H70Cl4N8O12S2

Molecular Weight: 1253.17

Representations

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

Standard InChI:  InChI=1S/C56H70Cl4N8O12S2/c1-67-35-49(47-31-41(57)33-53(59)51(47)37-67)39-5-3-7-45(29-39)81(71,72)63-15-19-77-23-27-79-25-21-75-17-13-61-55(69)65-43-9-11-44(12-10-43)66-56(70)62-14-18-76-22-26-80-28-24-78-20-16-64-82(73,74)46-8-4-6-40(30-46)50-36-68(2)38-52-48(50)32-42(58)34-54(52)60/h3-12,29-34,49-50,63-64H,13-28,35-38H2,1-2H3,(H2,61,65,69)(H2,62,66,70)

Standard InChI Key:  SGLYPVFGKAWJET-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1253.17

Molecular Weight (Monoisotopic): 1250.3309

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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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. 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