ID: ALA4293800

Max Phase: Preclinical

Molecular Formula: C81H111Cl6N13O15S3

Molecular Weight: 1815.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(C)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1

Standard InChI:  InChI=1S/C81H111Cl6N13O15S3/c1-94-52-70(67-46-61(82)49-76(85)73(67)55-94)58-13-7-16-64(43-58)116(104,105)97(4)28-34-113-40-37-110-31-22-91-79(101)88-19-10-25-100(26-11-20-89-80(102)92-23-32-111-38-41-114-35-29-98(5)117(106,107)65-17-8-14-59(44-65)71-53-95(2)56-74-68(71)47-62(83)50-77(74)86)27-12-21-90-81(103)93-24-33-112-39-42-115-36-30-99(6)118(108,109)66-18-9-15-60(45-66)72-54-96(3)57-75-69(72)48-63(84)51-78(75)87/h7-9,13-18,43-51,70-72H,10-12,19-42,52-57H2,1-6H3,(H2,88,91,101)(H2,89,92,102)(H2,90,93,103)/t70-,71-,72-/m0/s1

Standard InChI Key:  JIHITVNXCYIFQA-YREGAECOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1815.77

Molecular Weight (Monoisotopic): 1811.5616

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