ID: ALA5198774

Max Phase: Preclinical

Molecular Formula: C43H52Cl4N6O9S2

Molecular Weight: 1002.87

Representations

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

Standard InChI:  InChI=1S/C43H52Cl4N6O9S2/c1-52-23-35(33-19-29(44)21-39(46)37(33)25-52)27-5-3-7-31(17-27)63(57,58)50-11-15-61-13-9-48-42(55)41(54)43(56)49-10-14-62-16-12-51-64(59,60)32-8-4-6-28(18-32)36-24-53(2)26-38-34(36)20-30(45)22-40(38)47/h3-8,17-22,35-36,41-42,48,50-51,54-55H,9-16,23-26H2,1-2H3,(H,49,56)

Standard InChI Key:  GVXPHYRSXOCUEY-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: 1002.87

Molecular Weight (Monoisotopic): 1000.1991

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:

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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