ID: ALA5185356

Max Phase: Preclinical

Molecular Formula: C52H68Cl4N6O13S2

Molecular Weight: 1191.09

Representations

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

Standard InChI:  InChI=1S/C52H68Cl4N6O13S2/c1-61-31-45(43-27-39(53)29-49(55)47(43)33-61)37-5-3-7-41(25-37)76(65,66)59-11-15-71-19-23-73-21-17-69-13-9-57-51(63)35-75-36-52(64)58-10-14-70-18-22-74-24-20-72-16-12-60-77(67,68)42-8-4-6-38(26-42)46-32-62(2)34-48-44(46)28-40(54)30-50(48)56/h3-8,25-30,45-46,59-60H,9-24,31-36H2,1-2H3,(H,57,63)(H,58,64)

Standard InChI Key:  OPWVGEUBXJEABG-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: 1191.09

Molecular Weight (Monoisotopic): 1188.3040

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