N-[3-[(3-O-Sulfo-beta-D-glucopyranosyluronicacid)-(1->3)-(2-acetamido-2-deoxy-4,6-di-O-sulfo-alpha-D-galactopyranosyl)-(1->6)-(1-deoxy-D-glucitol-1-yl)amino]phenyl]-DL-alpha-lipoamide tetrasodium

ID: ALA3397495

PubChem CID: 118726747

Max Phase: Preclinical

Molecular Formula: C34H49N3Na4O26S5

Molecular Weight: 1080.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C34H53N3O26S5.4Na/c1-15(38)36-23-29(60-34-27(45)30(63-68(54,55)56)26(44)31(61-34)32(46)47)28(62-67(51,52)53)21(14-58-66(48,49)50)59-33(23)57-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-64-65-18;;;;/h4-6,11,18-21,23-31,33-35,39-40,42-45H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/t18?,19-,20+,21+,23+,24+,25+,26-,27+,28-,29+,30-,31-,33-,34+;;;;/m0..../s1

Standard InChI Key:  MEZBMUUQTATLKT-BJSXFKOPSA-J

Molfile:  

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M  CHG  8   1   1   6  -1  11  -1  14  -1  67  -1  71   1  72   1  73   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1080.13

Molecular Weight (Monoisotopic): 1079.1521

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. Wakao M, Obata R, Miyachi K, Kaitsubata Y, Kondo T, Sakami C, Suda Y..  (2015)  Synthesis of a chondroitin sulfate disaccharide library and a GAG-binding protein interaction analysis.,  25  (7): [PMID:25765912] [10.1016/j.bmcl.2015.02.054]

Source

Source(1):

• Scientific Literature