ID: ALA4469685

Max Phase: Preclinical

Molecular Formula: C51H84N6O35

Molecular Weight: 1341.24

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O

Standard InChI:  InChI=1S/C51H84N6O35/c1-18(63)54-29-21(66)10-49(46(77)78,89-40(29)32(70)24(69)13-58)87-26(15-60)34(72)41-30(55-19(2)64)22(67)11-50(90-41,47(79)80)88-27(16-61)35(73)42-31(56-20(3)65)23(68)12-51(91-42,48(81)82)92-43-33(71)25(14-59)84-45(38(43)76)86-39-28(17-62)85-44(37(75)36(39)74)83-9-7-5-4-6-8-53-57-52/h21-45,58-62,66-76H,4-17H2,1-3H3,(H,54,63)(H,55,64)(H,56,65)(H,77,78)(H,79,80)(H,81,82)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44+,45-,49+,50+,51-/m0/s1

Standard InChI Key:  YYLCULMZBQWACC-QBLUQDQTSA-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: 1341.24

Molecular Weight (Monoisotopic): 1340.4978

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