ID: ALA4284462

Max Phase: Preclinical

Molecular Formula: C57H79N7O12S2

Molecular Weight: 1118.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C57H79N7O12S2/c1-62(42-54(65)58-24-32-71-36-38-73-34-26-60-77(67,68)48-20-16-46(17-21-48)75-56-50-14-6-4-12-44(50)40-52(56)63-28-8-2-9-29-63)43-55(66)59-25-33-72-37-39-74-35-27-61-78(69,70)49-22-18-47(19-23-49)76-57-51-15-7-5-13-45(51)41-53(57)64-30-10-3-11-31-64/h4-7,12-23,52-53,56-57,60-61H,2-3,8-11,24-43H2,1H3,(H,58,65)(H,59,66)

Standard InChI Key:  IEINEEDDPFHUAU-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: 1118.43

Molecular Weight (Monoisotopic): 1117.5228

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport, 

Source

Source(1):

• Patent Bioactivity Data