ID: ALA5081237

Max Phase: Preclinical

Molecular Formula: C28H43NO41S5

Molecular Weight: 1209.95

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCOCCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3OS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O

Standard InChI:  InChI=1S/C28H43NO41S5/c29-1-2-57-3-4-58-25-13(67-72(45,46)47)5(30)9(17(62-25)21(34)35)59-26-14(68-73(48,49)50)6(31)10(18(63-26)22(36)37)60-27-15(69-74(51,52)53)7(32)11(19(64-27)23(38)39)61-28-16(70-75(54,55)56)8(33)12(66-71(42,43)44)20(65-28)24(40)41/h5-20,25-28,30-33H,1-4,29H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,25+,26+,27+,28+/m0/s1

Standard InChI Key:  XTAYRTOFKVNHSI-WWVMWJLHSA-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: 1209.95

Molecular Weight (Monoisotopic): 1208.9914

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. Shanthamurthy CD, Leviatan Ben-Arye S, Kumar NV, Yehuda S, Amon R, Woods RJ, Padler-Karavani V, Kikkeri R..  (2021)  Heparan Sulfate Mimetics Differentially Affect Homologous Chemokines and Attenuate Cancer Development.,  64  (6.0): [PMID:33683903] [10.1021/acs.jmedchem.0c01800]

Source

Source(1):

• Scientific Literature