ID: ALA3911662

Max Phase: Preclinical

Molecular Formula: C49H64Cl4N6O11S2

Molecular Weight: 1119.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1

Standard InChI:  InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-3-7-39(8-4-35)71(61,62)56-13-17-67-21-25-69-23-19-65-15-11-54-49(60)55-12-16-66-20-24-70-26-22-68-18-14-57-72(63,64)40-9-5-36(6-10-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-10,27-30,43-44,56-57H,11-26,31-34H2,1-2H3,(H2,54,55,60)/t43-,44-/m0/s1

Standard InChI Key:  VZESMUYYMRRNLE-CXNSMIOJSA-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: 1119.03

Molecular Weight (Monoisotopic): 1116.2829

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

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