ID: ALA3905983

Max Phase: Preclinical

Molecular Formula: C56H68Cl4N6O12S2

Molecular Weight: 1223.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)cc2)C1

Standard InChI:  InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)39-10-12-45(13-11-39)79(69,70)63-16-20-75-24-28-77-26-22-73-18-14-61-55(67)40-6-8-41(9-7-40)56(68)62-15-19-74-23-27-78-29-25-76-21-17-64-80(71,72)46-5-3-4-42(30-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-13,30-34,49-50,63-64H,14-29,35-38H2,1-2H3,(H,61,67)(H,62,68)

Standard InChI Key:  YCBPTDPAYXGQMJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1223.14

Molecular Weight (Monoisotopic): 1220.3091

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

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CX LogP:

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QED Weighted:

Np Likeness Score:

References

1.  (2013)  Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders, 

Source

Source(1):

• Patent Bioactivity Data