ID: ALA3921927

Max Phase: Preclinical

Molecular Formula: C54H68F4N10O18S2

Molecular Weight: 1285.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N

Standard InChI:  InChI=1S/C54H68F4N10O18S2/c1-33(49(71)67-53(59)60)27-35-29-41(55)47(42(56)30-35)85-37-3-7-39(8-4-37)87(75,76)65-13-17-81-21-25-83-23-19-79-15-11-63-51(73)45(69)46(70)52(74)64-12-16-80-20-24-84-26-22-82-18-14-66-88(77,78)40-9-5-38(6-10-40)86-48-43(57)31-36(32-44(48)58)28-34(2)50(72)68-54(61)62/h3-10,27-32,45-46,65-66,69-70H,11-26H2,1-2H3,(H,63,73)(H,64,74)(H4,59,60,67,71)(H4,61,62,68,72)/b33-27+,34-28+

Standard InChI Key:  DIDFVKCTQYVLNJ-SWMYPXFDSA-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: 1285.32

Molecular Weight (Monoisotopic): 1284.4091

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