ID: ALA4292682

Max Phase: Preclinical

Molecular Formula: C70H104N6O19S2

Molecular Weight: 1397.76

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C70H104N6O19S2/c77-67(71-25-35-85-41-47-91-49-43-87-37-27-73-96(79,80)61-19-15-59(16-20-61)94-69-63-13-5-3-11-57(63)55-65(69)75-29-7-1-8-30-75)23-33-83-39-45-89-51-53-93-54-52-90-46-40-84-34-24-68(78)72-26-36-86-42-48-92-50-44-88-38-28-74-97(81,82)62-21-17-60(18-22-62)95-70-64-14-6-4-12-58(64)56-66(70)76-31-9-2-10-32-76/h3-6,11-22,65-66,69-70,73-74H,1-2,7-10,23-56H2,(H,71,77)(H,72,78)

Standard InChI Key:  VNLFBTVNBSRLST-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: 1397.76

Molecular Weight (Monoisotopic): 1396.6798

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