ID: ALA4463736

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]4O[C@H](CO)[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](CO)O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O

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