ID: ALA5172917

Max Phase: Preclinical

Molecular Formula: C56H68Cl4N6O12S2

Molecular Weight: 1223.14

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1

Standard InChI:  InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)41-5-3-7-45(29-41)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-55(67)39-9-11-40(12-10-39)56(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)46-8-4-6-42(30-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-12,29-34,49-50,63-64H,13-28,35-38H2,1-2H3,(H,61,67)(H,62,68)

Standard InChI Key:  NMZATJZWHZOUID-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: 1223.14

Molecular Weight (Monoisotopic): 1220.3091

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:

Heavy Atoms:

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