ID: ALA3218394

Max Phase: Preclinical

Molecular Formula: C39H63N13O16

Molecular Weight: 970.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCCCCn2cc(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/C39H63N13O16/c1-19(55)46-28-22(48-36(40)41)14-26(34(59)60)65-32(28)30(24(57)17-53)67-38(63)44-11-7-4-3-5-9-13-52-16-21(50-51-52)10-6-8-12-45-39(64)68-31(25(58)18-54)33-29(47-20(2)56)23(49-37(42)43)15-27(66-33)35(61)62/h14-16,22-25,28-33,53-54,57-58H,3-13,17-18H2,1-2H3,(H,44,63)(H,45,64)(H,46,55)(H,47,56)(H,59,60)(H,61,62)(H4,40,41,48)(H4,42,43,49)/t22-,23-,24+,25+,28+,29+,30+,31+,32+,33+/m0/s1

Standard InChI Key:  ZRRIEOQUEJVUFM-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: 970.01

Molecular Weight (Monoisotopic): 969.4516

AlogP: -4.11

#Rotatable Bonds: 27

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: -8.32

CX LogD: -8.32

Aromatic Rings: 1

Heavy Atoms: 68

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