6-azidohexyl (beta-D-glucopyranosyluronate)-(1->3)-(2-acetamido-2-deoxy-beta-D-glucopyranoside)-(1->4)-(beta-D-glucopyranosyluronate)-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside

ID: ALA4436113

PubChem CID: 155511526

Max Phase: Preclinical

Molecular Formula: C34H55N5O23

Molecular Weight: 901.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H55N5O23/c1-11(42)37-15-24(17(44)13(9-40)56-31(15)55-8-6-4-3-5-7-36-39-35)58-34-23(50)21(48)26(28(62-34)30(53)54)60-32-16(38-12(2)43)25(18(45)14(10-41)57-32)59-33-22(49)19(46)20(47)27(61-33)29(51)52/h13-28,31-34,40-41,44-50H,3-10H2,1-2H3,(H,37,42)(H,38,43)(H,51,52)(H,53,54)/t13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27+,28+,31-,32+,33-,34-/m1/s1

Standard InChI Key:  XESOTVKFUDVKMX-YZFKMWOBSA-N

Molfile:  

 
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M  CHG  2  64   1  65  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4436113

   ---

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: 901.83

Molecular Weight (Monoisotopic): 901.3288

AlogP: -6.38

#Rotatable Bonds: 20

Polar Surface Area: 437.47

Molecular Species: ACID

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa: ┄

CX LogP: -5.94

CX LogD: -12.96

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: 0.93

References

1. Yao W, Chen M, Dou X, Jin H, Zhang X, Zhu Y, Sha M, Liu Z, Meng X, Zhang L, Zhu S, Li Z..  (2019)  Unravel a neuroactive sHA sulfation pattern with neurogenesis activity by a library of defined oligosaccharides.,  163  [PMID:30557831] [10.1016/j.ejmech.2018.12.004]

Source

Source(1):

• Scientific Literature