ID: ALA4568278

Max Phase: Preclinical

Molecular Formula: C39H66N6O24

Molecular Weight: 1002.98

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

Standard InChI:  InChI=1S/C39H66N6O24/c1-15(49)42-23-18(52)10-39(38(60)61,69-33(23)26(54)19(53)11-46)63-14-22-28(56)34(68-36-24(43-16(2)50)29(57)27(55)20(12-47)64-36)31(59)37(66-22)67-32-21(13-48)65-35(25(30(32)58)44-17(3)51)62-9-7-5-4-6-8-41-45-40/h18-37,46-48,52-59H,4-14H2,1-3H3,(H,42,49)(H,43,50)(H,44,51)(H,60,61)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,39+/m0/s1

Standard InChI Key:  YSCLWRBWNBHQDP-NIOVPBJBSA-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: 1002.98

Molecular Weight (Monoisotopic): 1002.4128

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