ID: ALA4291661

Max Phase: Preclinical

Molecular Formula: C66H96N6O17S2

Molecular Weight: 1309.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C66H96N6O17S2/c73-63(67-25-35-81-41-43-83-37-27-69-90(75,76)57-19-15-55(16-20-57)88-65-59-13-5-3-11-53(59)51-61(65)71-29-7-1-8-30-71)23-33-79-39-45-85-47-49-87-50-48-86-46-40-80-34-24-64(74)68-26-36-82-42-44-84-38-28-70-91(77,78)58-21-17-56(18-22-58)89-66-60-14-6-4-12-54(60)52-62(66)72-31-9-2-10-32-72/h3-6,11-22,61-62,65-66,69-70H,1-2,7-10,23-52H2,(H,67,73)(H,68,74)

Standard InChI Key:  ACZVRDRQUJMSJF-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: 1309.65

Molecular Weight (Monoisotopic): 1308.6273

AlogP:

#Rotatable Bonds:

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Molecular Species:

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:

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