ID: ALA4547472

Max Phase: Preclinical

Molecular Formula: C40H67N5O27

Molecular Weight: 1049.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@H](O)[C@@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)(C(=O)O)C[C@@H]1O

Standard InChI:  InChI=1S/C40H67N5O27/c1-15(49)43-23-17(51)9-39(37(61)62,70-32(23)25(55)19(53)11-46)66-14-22-27(57)34(72-40(38(63)64)10-18(52)24(44-16(2)50)33(71-40)26(56)20(54)12-47)30(60)36(68-22)69-31-21(13-48)67-35(29(59)28(31)58)65-8-6-4-3-5-7-42-45-41/h17-36,46-48,51-60H,3-14H2,1-2H3,(H,43,49)(H,44,50)(H,61,62)(H,63,64)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,39+,40-/m0/s1

Standard InChI Key:  IDVYIGLJVHKPEN-ZEWJJOHHSA-N

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

Properties

Molecular Weight: 1049.98

Molecular Weight (Monoisotopic): 1049.4023

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wu HR, Anwar MT, Fan CY, Low PY, Angata T, Lin CC..  (2019)  Expedient assembly of Oligo-LacNAcs by a sugar nucleotide regeneration system: Finding the role of tandem LacNAc and sialic acid position towards siglec binding.,  180  [PMID:31351394] [10.1016/j.ejmech.2019.07.046]

Source

Source(1):

• Scientific Literature