ID: ALA4284668

Max Phase: Preclinical

Molecular Formula: C62H90N8O14S2

Molecular Weight: 1235.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1

Standard InChI:  InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)

Standard InChI Key:  FQWRPTGXPCRNNP-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: 1235.58

Molecular Weight (Monoisotopic): 1234.6018

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