ID: ALA4580652

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@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](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@@H]1O

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