ID: ALA3218396

Max Phase: Preclinical

Molecular Formula: C39H60N16O16

Molecular Weight: 1009.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCn2cc(CCCc3cn(CCCNC(=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/C39H60N16O16/c1-18(58)46-28-22(48-36(40)41)12-26(34(62)63)68-32(28)30(24(60)16-56)70-38(66)44-8-4-10-54-14-20(50-52-54)6-3-7-21-15-55(53-51-21)11-5-9-45-39(67)71-31(25(61)17-57)33-29(47-19(2)59)23(49-37(42)43)13-27(69-33)35(64)65/h12-15,22-25,28-33,56-57,60-61H,3-11,16-17H2,1-2H3,(H,44,66)(H,45,67)(H,46,58)(H,47,59)(H,62,63)(H,64,65)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1

Standard InChI Key:  OPDBZXBRYPKJQP-BVXSRWBHSA-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: 1009.00

Molecular Weight (Monoisotopic): 1008.4373

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