ID: ALA3946770

Max Phase: Preclinical

Molecular Formula: C52H68Cl4N6O14S2

Molecular Weight: 1207.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C52H68Cl4N6O14S2/c1-61-31-43(41-27-37(53)29-47(55)45(41)33-61)35-5-3-7-39(25-35)77(67,68)59-11-15-73-19-23-75-21-17-71-13-9-57-51(65)49(63)50(64)52(66)58-10-14-72-18-22-76-24-20-74-16-12-60-78(69,70)40-8-4-6-36(26-40)44-32-62(2)34-46-42(44)28-38(54)30-48(46)56/h3-8,25-30,43-44,49-50,59-60,63-64H,9-24,31-34H2,1-2H3,(H,57,65)(H,58,66)/t43?,44?,49-,50+

Standard InChI Key:  NXBYTETUXUSMHM-WPQDHYHXSA-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: 1207.09

Molecular Weight (Monoisotopic): 1204.2989

AlogP:

#Rotatable Bonds:

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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.  (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