ID: ALA3924640

Max Phase: Preclinical

Molecular Formula: C81H99Cl6N9O18S3

Molecular Weight: 1795.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)c3)c2)C1

Standard InChI:  InChI=1S/C81H99Cl6N9O18S3/c1-94-49-70(67-43-61(82)46-76(85)73(67)52-94)55-7-4-10-64(40-55)115(100,101)91-16-22-109-28-34-112-31-25-106-19-13-88-79(97)58-37-59(80(98)89-14-20-107-26-32-113-35-29-110-23-17-92-116(102,103)65-11-5-8-56(41-65)71-50-95(2)53-74-68(71)44-62(83)47-77(74)86)39-60(38-58)81(99)90-15-21-108-27-33-114-36-30-111-24-18-93-117(104,105)66-12-6-9-57(42-66)72-51-96(3)54-75-69(72)45-63(84)48-78(75)87/h4-12,37-48,70-72,91-93H,13-36,49-54H2,1-3H3,(H,88,97)(H,89,98)(H,90,99)

Standard InChI Key:  XOYHTXQYTNPUCP-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: 1795.65

Molecular Weight (Monoisotopic): 1791.4401

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:

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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