ID: ALA5182162

Max Phase: Preclinical

Molecular Formula: C51H68Cl4N6O13S2

Molecular Weight: 1179.08

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C51H68Cl4N6O13S2/c1-60-31-43(41-27-37(52)29-47(54)45(41)33-60)35-5-3-7-39(25-35)75(65,66)58-11-15-71-19-23-73-21-17-69-13-9-56-50(63)49(62)51(64)57-10-14-70-18-22-74-24-20-72-16-12-59-76(67,68)40-8-4-6-36(26-40)44-32-61(2)34-46-42(44)28-38(53)30-48(46)55/h3-8,25-30,43-44,49-50,56,58-59,62-63H,9-24,31-34H2,1-2H3,(H,57,64)/t43-,44+,49?,50?/m1/s1

Standard InChI Key:  XZINBWWCZGRBRS-VHPPFZBMSA-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: 1179.08

Molecular Weight (Monoisotopic): 1176.3040

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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