ID: ALA3218399

Max Phase: Preclinical

Molecular Formula: C35H55N13O16

Molecular Weight: 913.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCc2cn(CCCNC(=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/C35H55N13O16/c1-15(51)42-24-18(44-32(36)37)10-22(30(55)56)61-28(24)26(20(53)13-49)63-34(59)40-7-4-3-6-17-12-48(47-46-17)9-5-8-41-35(60)64-27(21(54)14-50)29-25(43-16(2)52)19(45-33(38)39)11-23(62-29)31(57)58/h10-12,18-21,24-29,49-50,53-54H,3-9,13-14H2,1-2H3,(H,40,59)(H,41,60)(H,42,51)(H,43,52)(H,55,56)(H,57,58)(H4,36,37,44)(H4,38,39,45)/t18-,19-,20+,21+,24+,25+,26+,27+,28+,29+/m0/s1

Standard InChI Key:  BUZVBQWEPJJXRM-XUGABSMISA-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: 913.90

Molecular Weight (Monoisotopic): 913.3890

AlogP: -5.67

#Rotatable Bonds: 23

Polar Surface Area: 463.35

Molecular Species: ZWITTERION

HBA: 19

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.08

CX Basic pKa: 11.82

CX LogP: -10.17

CX LogD: -10.17

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.01

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