(2R,4S,5R,6R)-5-acetamido-2-(((2R,3R,4S,5R,6S)-6-((2R,4R,5R,6S)-5-acetamido-6-(azidomethoxy)-4-hydroxy-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methoxy)-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4570543

Chembl Id: CHEMBL4570543

PubChem CID: 155562723

Max Phase: Preclinical

Molecular Formula: C26H43N5O19

Molecular Weight: 729.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](OCN=[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]2O)[C@@H]1O

Standard InChI:  InChI=1S/C26H43N5O19/c1-8(34)29-14-10(36)3-26(25(43)44,50-22(14)16(38)11(37)4-32)46-6-13-17(39)19(41)20(42)24(48-13)49-21-12(5-33)47-23(45-7-28-31-27)15(18(21)40)30-9(2)35/h10-24,32-33,36-42H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,43,44)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21+,22+,23+,24-,26+/m0/s1

Standard InChI Key:  FEXHSACBVXHGJC-WBZWEQEOSA-N

Alternative Forms

1. Parent:

   

   ALA4570543

   ---

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

Calculated Properties

Molecular Weight: 729.65

Molecular Weight (Monoisotopic): 729.2552

AlogP: -6.79

#Rotatable Bonds: 15

Polar Surface Area: 381.71

Molecular Species: ACID

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.37

CX Basic pKa: ┄

CX LogP: -6.51

CX LogD: -10.11

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.04

Np Likeness Score: 1.46

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