ID: ALA4447168

Max Phase: Preclinical

Molecular Formula: C42H70N6O27

Molecular Weight: 1091.04

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@]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]2O)[C@@H]1O

Standard InChI:  InChI=1S/C42H70N6O27/c1-16(52)45-25-19(55)10-41(39(64)65,73-34(25)28(59)21(57)12-49)69-15-24-30(61)36(75-42(40(66)67)11-20(56)26(46-17(2)53)35(74-42)29(60)22(58)13-50)32(63)38(71-24)72-33-23(14-51)70-37(27(31(33)62)47-18(3)54)68-9-7-5-4-6-8-44-48-43/h19-38,49-51,55-63H,4-15H2,1-3H3,(H,45,52)(H,46,53)(H,47,54)(H,64,65)(H,66,67)/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,41+,42-/m0/s1

Standard InChI Key:  UMRBYFDLUVHLHW-PYIFUAMMSA-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: 1091.04

Molecular Weight (Monoisotopic): 1090.4289

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