ID: ALA5202068

Max Phase: Preclinical

Molecular Formula: C48H60Cl4N6O11S2

Molecular Weight: 1102.98

Representations

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

Standard InChI:  InChI=1S/C48H60Cl4N6O11S2/c1-57-27-41(39-23-35(49)25-45(51)43(39)29-57)33-5-3-7-37(21-33)70(61,62)55-11-15-67-19-17-65-13-9-53-47(59)31-69-32-48(60)54-10-14-66-18-20-68-16-12-56-71(63,64)38-8-4-6-34(22-38)42-28-58(2)30-44-40(42)24-36(50)26-46(44)52/h3-8,21-26,41-42,55-56H,9-20,27-32H2,1-2H3,(H,53,59)(H,54,60)/t41-,42-/m0/s1

Standard InChI Key:  UQWBSVPMYCBVAF-COCZKOEFSA-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: 1102.98

Molecular Weight (Monoisotopic): 1100.2516

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