ID: ALA3218400

Max Phase: Preclinical

Molecular Formula: C37H59N13O16

Molecular Weight: 941.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCn2cc(CCCCNC(=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/C37H59N13O16/c1-17(53)44-26-20(46-34(38)39)12-24(32(57)58)63-30(26)28(22(55)15-51)65-36(61)42-9-5-3-7-11-50-14-19(48-49-50)8-4-6-10-43-37(62)66-29(23(56)16-52)31-27(45-18(2)54)21(47-35(40)41)13-25(64-31)33(59)60/h12-14,20-23,26-31,51-52,55-56H,3-11,15-16H2,1-2H3,(H,42,61)(H,43,62)(H,44,53)(H,45,54)(H,57,58)(H,59,60)(H4,38,39,46)(H4,40,41,47)/t20-,21-,22+,23+,26+,27+,28+,29+,30+,31+/m0/s1

Standard InChI Key:  BSWAILVCOXMZEZ-LDYAYRTQSA-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: 941.95

Molecular Weight (Monoisotopic): 941.4203

AlogP: -4.89

#Rotatable Bonds: 25

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: -9.21

CX LogD: -9.21

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.02

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