N-{3-{[(beta-D-glucopyranosyl)uronic acid]-(1->3)-(2-acetamido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranosyl)-(1->4)-[(beta-D-glucopyranosyl)uronic acid]-(1->3)-(2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl)-(1->6)-(1-deoxy-D-glucitol-1-yl)amino}phenyl}-DL-alpha-lipoamide trisodium

ID: ALA3409454

Chembl Id: CHEMBL3409454

PubChem CID: 118731626

Max Phase: Preclinical

Molecular Formula: C48H71N4Na3O37S5

Molecular Weight: 1459.45

Molecule Type: Small molecule

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](NC(C)=O)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)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](O)[C@H]1O.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C48H74N4O37S5.3Na/c1-17(54)50-27-38(36(88-93(73,74)75)24(14-53)81-45(27)79-15-23(57)30(60)29(59)22(56)13-49-19-6-5-7-20(12-19)52-26(58)9-4-3-8-21-10-11-90-91-21)83-48-35(65)33(63)40(42(87-48)44(68)69)85-46-28(51-18(2)55)39(84-47-34(64)31(61)32(62)41(86-47)43(66)67)37(89-94(76,77)78)25(82-46)16-80-92(70,71)72;;;/h5-7,12,21-25,27-42,45-49,53,56-57,59-65H,3-4,8-11,13-16H2,1-2H3,(H,50,54)(H,51,55)(H,52,58)(H,66,67)(H,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;;/q;3*+1/p-3/t21?,22-,23+,24+,25+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,45+,46-,47+,48+;;;/m0.../s1

Standard InChI Key:  KETRJYNQZQBYGA-YZCSXDLMSA-K

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: 1459.45

Molecular Weight (Monoisotopic): 1458.2635

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. Miyachi K, Wakao M, Suda Y..  (2015)  Syntheses of chondroitin sulfate tetrasaccharide structures containing 4,6-disulfate patterns and analysis of their interaction with glycosaminoglycan-binding protein.,  25  (7): [PMID:25752983] [10.1016/j.bmcl.2015.02.011]

Source

Source(1):

• Scientific Literature