3-Azidopropyl O-(5-trifluroacetamido-9-fluoro-3,5-dideoxy-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: ALA4778089

PubChem CID: 162643929

Max Phase: Preclinical

Molecular Formula: C28H43F4N5O18

Molecular Weight: 813.66

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](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O

Standard InChI:  InChI=1S/C28H43F4N5O18/c1-9(40)35-15-20(18(45)13(8-39)52-23(15)50-4-2-3-34-37-33)53-24-19(46)22(17(44)12(6-29)51-24)55-27(26(48)49)5-10(41)14(36-25(47)28(30,31)32)21(54-27)16(43)11(42)7-38/h10-24,38-39,41-46H,2-8H2,1H3,(H,35,40)(H,36,47)(H,48,49)/t10-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22-,23-,24-,27-/m0/s1

Standard InChI Key:  SSZCQQWGZUXIPG-NPTGHWLYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778089

   ---

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: 813.66

Molecular Weight (Monoisotopic): 813.2539

AlogP: -4.84

#Rotatable Bonds: 17

Polar Surface Area: 361.48

Molecular Species: ACID

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa: ┄

CX LogP: -4.54

CX LogD: -8.53

Aromatic Rings: ┄

Heavy Atoms: 55

QED Weighted: 0.02

Np Likeness Score: 1.10

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