ID: ALA4285957

Max Phase: Preclinical

Molecular Formula: C56H78Cl4N8O13S2

Molecular Weight: 1277.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CN(CCOCCOCCOCCN)CC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C56H78Cl4N8O13S2/c1-66-35-49(47-31-43(57)33-53(59)51(47)37-66)41-5-3-7-45(29-41)82(71,72)64-12-18-78-24-22-76-16-10-62-55(69)39-68(14-20-80-26-28-81-27-21-75-15-9-61)40-56(70)63-11-17-77-23-25-79-19-13-65-83(73,74)46-8-4-6-42(30-46)50-36-67(2)38-52-48(50)32-44(58)34-54(52)60/h3-8,29-34,49-50,64-65H,9-28,35-40,61H2,1-2H3,(H,62,69)(H,63,70)/t49-,50+

Standard InChI Key:  JQCYSTFMXKEZOP-DKSDCYBHSA-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: 1277.23

Molecular Weight (Monoisotopic): 1274.3884

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