ID: ALA5181913

Max Phase: Preclinical

Molecular Formula: C38H42Cl4N4O6S2

Molecular Weight: 856.72

Representations

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

Standard InChI:  InChI=1S/C38H42Cl4N4O6S2/c1-45-21-33(31-17-27(39)19-37(41)35(31)23-45)25-5-3-7-29(15-25)53(47,48)43-9-11-51-13-14-52-12-10-44-54(49,50)30-8-4-6-26(16-30)34-22-46(2)24-36-32(34)18-28(40)20-38(36)42/h3-8,15-20,33-34,43-44H,9-14,21-24H2,1-2H3

Standard InChI Key:  DKYDODGFZAGSCV-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: 856.72

Molecular Weight (Monoisotopic): 854.1300

AlogP: 6.74

#Rotatable Bonds: 15

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.86

CX Basic pKa: 6.84

CX LogP: 6.72

CX LogD: 6.60

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.13

Np Likeness Score: -0.63

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