ID: ALA3218397

Max Phase: Preclinical

Molecular Formula: C45H72N16O16

Molecular Weight: 1093.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCn2cc(CCCCCc3cn(CCCCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N

Standard InChI:  InChI=1S/C45H72N16O16/c1-24(64)52-34-28(54-42(46)47)18-32(40(68)69)74-38(34)36(30(66)22-62)76-44(72)50-14-8-4-10-16-60-20-26(56-58-60)12-6-3-7-13-27-21-61(59-57-27)17-11-5-9-15-51-45(73)77-37(31(67)23-63)39-35(53-25(2)65)29(55-43(48)49)19-33(75-39)41(70)71/h18-21,28-31,34-39,62-63,66-67H,3-17,22-23H2,1-2H3,(H,50,72)(H,51,73)(H,52,64)(H,53,65)(H,68,69)(H,70,71)(H4,46,47,54)(H4,48,49,55)/t28-,29-,30+,31+,34+,35+,36+,37+,38+,39+/m0/s1

Standard InChI Key:  FIEOAMJWPOPHIM-JOXSXFRGSA-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: 1093.17

Molecular Weight (Monoisotopic): 1092.5312

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. Fraser BH, Hamilton S, Krause-Heuer AM, Wright PJ, Greguric I, Tucker SP, Draffan AG, Fokin VV, Sharpless KB.  (2013)  Synthesis of 1,4-triazole linked zanamivir dimers as highly potent inhibitors of influenza A and B,  4  (2): [10.1039/C2MD20300F]

Source

Source(1):

• Scientific Literature