ID: ALA4483422

Max Phase: Preclinical

Molecular Formula: C53H87N7O35

Molecular Weight: 1382.29

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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)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)O4)O3)[C@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C53H87N7O35/c1-19(66)56-31-23(70)11-51(48(80)81,92-42(31)35(74)26(73)14-61)90-28(16-63)37(76)43-32(57-20(2)67)24(71)12-52(93-43,49(82)83)91-29(17-64)38(77)44-33(58-21(3)68)25(72)13-53(94-44,50(84)85)95-45-36(75)27(15-62)87-47(40(45)79)89-41-30(18-65)88-46(34(39(41)78)59-22(4)69)86-10-8-6-5-7-9-55-60-54/h23-47,61-65,70-79H,5-18H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,80,81)(H,82,83)(H,84,85)/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-,51+,52+,53-/m0/s1

Standard InChI Key:  DEZKLVKAJIECLX-LAIRGUFTSA-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: 1382.29

Molecular Weight (Monoisotopic): 1381.5243

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