3-Azidopropyl O-(3-deoxy-D-glycero-alpha-D-galacto-2-nonulopyranosylonic acid)-(2->3)-6-deoxy-6-fluoro-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside

ID: ALA4763895

PubChem CID: 162661274

Max Phase: Preclinical

Molecular Formula: C26H43FN4O18

Molecular Weight: 718.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@@H](OCCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CF)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O

Standard InChI:  InChI=1S/C26H43FN4O18/c1-9(34)30-14-20(18(40)13(8-33)46-23(14)44-4-2-3-29-31-28)47-24-19(41)22(17(39)12(6-27)45-24)49-26(25(42)43)5-10(35)15(37)21(48-26)16(38)11(36)7-32/h10-24,32-33,35-41H,2-8H2,1H3,(H,30,34)(H,42,43)/t10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22-,23-,24-,26-/m0/s1

Standard InChI Key:  QVNZASGTPAIZKP-UKNPOQCLSA-N

Molfile:  

 
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M  CHG  2  47   1  48  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4763895

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 718.64

Molecular Weight (Monoisotopic): 718.2556

AlogP: -5.52

#Rotatable Bonds: 16

Polar Surface Area: 352.61

Molecular Species: ACID

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa: ┄

CX LogP: -5.38

CX LogD: -8.95

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 1.29

References

1. Li T,Zhang H,Guo Y,Zhu T,Yu P,Meng X.  (2020)  Efficient chemoenzymatic synthesis of fluorinated sialyl Thomsen-Friedenreich antigens and investigation of their characteristics.,  208  [PMID:32896759] [10.1016/j.ejmech.2020.112776]

Source

Source(1):

• Scientific Literature