(2S,3S,4R,5R)-6-((2S,3R,4R,5S,6R)-3-acetamido-2-((2S,3S,4R,5R,6S)-2-carboxylato-4,5-dihydroxy-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3-yloxy)-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)tetrahydro-2H-pyran-4-yloxy)-3-((3R,4R,5S,6R)-3-acetamido-5-(dihydroxyhydrosulfinyloxy)-6-((dihydroxyhydrosulfinyloxy)methyl)-4-hydroxytetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylate

ID: ALA4213376

PubChem CID: 145965586

Max Phase: Preclinical

Molecular Formula: C35H50N2O36S4

Molecular Weight: 1203.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C35H50N2O36S4/c1-10(38)36-16-18(40)23(72-76(55,56)57)14(8-62-74(49,50)51)65-32(16)68-26-20(42)22(44)35(71-29(26)31(47)48)67-25-17(37-11(2)39)33(66-15(9-63-75(52,53)54)24(25)73-77(58,59)60)69-27-19(41)21(43)34(70-28(27)30(45)46)64-13-6-4-12(61-3)5-7-13/h4-7,14-29,32-35,40-44H,8-9H2,1-3H3,(H,36,38)(H,37,39)(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,32+,33+,34-,35-/m1/s1

Standard InChI Key:  OTNDSJSHPRRXPS-VHHVOVKZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4213376

   ---

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: 1203.03

Molecular Weight (Monoisotopic): 1202.1026

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. Maza S, Gandia-Aguado N, de Paz JL, Nieto PM..  (2018)  Fluorous-tag assisted synthesis of a glycosaminoglycan mimetic tetrasaccharide as a high-affinity FGF-2 and midkine ligand.,  26  (5): [PMID:29409708] [10.1016/j.bmc.2018.01.022]

Source

Source(1):

• Scientific Literature