ID: ALA4464390

Max Phase: Preclinical

Molecular Formula: C56H93N7O37

Molecular Weight: 1456.37

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@]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]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C56H93N7O37/c1-19(69)59-31-23(73)11-55(53(85)86,98-45(31)35(77)25(75)13-64)90-18-30-39(81)48(100-56(54(87)88)12-24(74)32(60-20(2)70)46(99-56)36(78)26(76)14-65)42(84)52(94-30)96-44-34(62-22(4)72)50(91-27(15-66)37(44)79)97-47-38(80)28(16-67)92-51(41(47)83)95-43-29(17-68)93-49(33(40(43)82)61-21(3)71)89-10-8-6-5-7-9-58-63-57/h23-52,64-68,73-84H,5-18H2,1-4H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,85,86)(H,87,88)/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-,55+,56-/m0/s1

Standard InChI Key:  BWIBMXIBSDQFEM-FWROSXDUSA-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: 1456.37

Molecular Weight (Monoisotopic): 1455.5611

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