ID: ALA5183104

Max Phase: Preclinical

Molecular Formula: C47H60Cl4N6O11S2

Molecular Weight: 1090.97

Representations

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

Standard InChI:  InChI=1S/C47H60Cl4N6O11S2/c1-56-27-39(37-23-33(48)25-43(50)41(37)29-56)31-3-7-35(8-4-31)69(61,62)54-13-17-67-21-19-65-15-11-52-46(59)45(58)47(60)53-12-16-66-20-22-68-18-14-55-70(63,64)36-9-5-32(6-10-36)40-28-57(2)30-42-38(40)24-34(49)26-44(42)51/h3-10,23-26,39-40,45-46,52,54-55,58-59H,11-22,27-30H2,1-2H3,(H,53,60)

Standard InChI Key:  DPFILQZMXPDPFY-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: 1090.97

Molecular Weight (Monoisotopic): 1088.2516

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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