ID: ALA4435659

Max Phase: Preclinical

Molecular Formula: C59H99N7O39

Molecular Weight: 1530.45

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@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O[C@@H]6O[C@H](CO[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C59H99N7O39/c1-19(73)62-31-23(77)11-59(58(90)91,105-49(31)35(79)24(78)12-67)93-18-30-36(80)42(86)43(87)55(99-30)101-47-33(64-21(3)75)53(94-25(13-68)37(47)81)104-51-40(84)28(16-71)97-57(45(51)89)102-48-34(65-22(4)76)54(95-26(14-69)38(48)82)103-50-39(83)27(15-70)96-56(44(50)88)100-46-29(17-72)98-52(32(41(46)85)63-20(2)74)92-10-8-6-5-7-9-61-66-60/h23-57,67-72,77-89H,5-18H2,1-4H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,90,91)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39-,40-,41+,42-,43+,44+,45+,46+,47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,59+/m0/s1

Standard InChI Key:  BIQZTPFQBGGNJE-PTVQMFPESA-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: 1530.45

Molecular Weight (Monoisotopic): 1529.5979

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