ID: ALA3980037

Max Phase: Preclinical

Molecular Formula: C78H102Cl6N10O18S3

Molecular Weight: 1776.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C78H102Cl6N10O18S3/c1-91-46-67(64-40-58(79)43-73(82)70(64)49-91)55-7-4-10-61(37-55)113(98,99)88-16-22-107-28-34-110-31-25-104-19-13-85-76(95)52-94(53-77(96)86-14-20-105-26-32-111-35-29-108-23-17-89-114(100,101)62-11-5-8-56(38-62)68-47-92(2)50-71-65(68)41-59(80)44-74(71)83)54-78(97)87-15-21-106-27-33-112-36-30-109-24-18-90-115(102,103)63-12-6-9-57(39-63)69-48-93(3)51-72-66(69)42-60(81)45-75(72)84/h4-12,37-45,67-69,88-90H,13-36,46-54H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)

Standard InChI Key:  YTTWRATYDRXVHX-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: 1776.64

Molecular Weight (Monoisotopic): 1772.4667

AlogP:

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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:

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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