ID: ALA4288423

Max Phase: Preclinical

Molecular Formula: C82H108Cl6N12O16S3

Molecular Weight: 1826.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)CC1

Standard InChI:  InChI=1S/C82H108Cl6N12O16S3/c1-96-26-28-100(29-27-96)81(104)95-82(17-14-78(101)89-20-30-111-36-39-114-33-23-92-117(105,106)63-11-5-8-57(42-63)69-51-97(2)54-72-66(69)45-60(83)48-75(72)86,18-15-79(102)90-21-31-112-37-40-115-34-24-93-118(107,108)64-12-6-9-58(43-64)70-52-98(3)55-73-67(70)46-61(84)49-76(73)87)19-16-80(103)91-22-32-113-38-41-116-35-25-94-119(109,110)65-13-7-10-59(44-65)71-53-99(4)56-74-68(71)47-62(85)50-77(74)88/h5-13,42-50,69-71,92-94H,14-41,51-56H2,1-4H3,(H,89,101)(H,90,102)(H,91,103)(H,95,104)/t69-,70-,71-/m0/s1

Standard InChI Key:  CBEGIVFIGKJNBL-ZVXTYOKUSA-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: 1826.75

Molecular Weight (Monoisotopic): 1822.5300

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