ID: ALA4591681

Max Phase: Preclinical

Molecular Formula: C45H76N6O29

Molecular Weight: 1165.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C45H76N6O29/c1-16(56)48-25-19(59)10-45(44(69)70,80-38(25)28(61)20(60)11-52)72-15-24-29(62)33(66)34(67)42(76-24)78-37-27(50-18(3)58)41(73-21(12-53)30(37)63)79-39-31(64)22(13-54)74-43(35(39)68)77-36-23(14-55)75-40(26(32(36)65)49-17(2)57)71-9-7-5-4-6-8-47-51-46/h19-43,52-55,59-68H,4-15H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)(H,69,70)/t19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37-,38+,39-,40+,41-,42-,43-,45+/m0/s1

Standard InChI Key:  KCRARMFQBMRVCB-SVMDDNGNSA-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: 1165.12

Molecular Weight (Monoisotopic): 1164.4657

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