ID: ALA3218395

Max Phase: Preclinical

Molecular Formula: C43H71N13O16

Molecular Weight: 1026.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCCc2cn(CCCCCCCNC(=O)O[C@@H]([C@@H]3OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]3NC(C)=O)[C@H](O)CO)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N

Standard InChI:  InChI=1S/C43H71N13O16/c1-23(59)50-32-26(52-40(44)45)18-30(38(63)64)69-36(32)34(28(61)21-57)71-42(67)48-15-11-7-4-3-6-10-14-25-20-56(55-54-25)17-13-9-5-8-12-16-49-43(68)72-35(29(62)22-58)37-33(51-24(2)60)27(53-41(46)47)19-31(70-37)39(65)66/h18-20,26-29,32-37,57-58,61-62H,3-17,21-22H2,1-2H3,(H,48,67)(H,49,68)(H,50,59)(H,51,60)(H,63,64)(H,65,66)(H4,44,45,52)(H4,46,47,53)/t26-,27-,28+,29+,32+,33+,34+,35+,36+,37+/m0/s1

Standard InChI Key:  YRDZTIWSUHENEO-NULBBPQXSA-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: 1026.12

Molecular Weight (Monoisotopic): 1025.5142

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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