ID: ALA5193809

Max Phase: Preclinical

Molecular Formula: C50H66Cl4N8O10S2

Molecular Weight: 1145.07

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1

Standard InChI:  InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-5-9-39(10-6-35)73(65,66)59-17-21-71-25-23-69-19-15-57-49(63)55-13-3-4-14-56-50(64)58-16-20-70-24-26-72-22-18-60-74(67,68)40-11-7-36(8-12-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-12,27-30,43-44,59-60H,3-4,13-26,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)

Standard InChI Key:  KHUQLCGKBYSOOQ-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: 1145.07

Molecular Weight (Monoisotopic): 1142.3097

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