ID: ALA5085168

Max Phase: Preclinical

Molecular Formula: C28H43NO29S

Molecular Weight: 889.70

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]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H43NO29S/c29-1-2-49-3-4-50-25-9(34)5(30)13(17(54-25)21(38)39)51-26-10(35)6(31)14(18(55-26)22(40)41)52-27-11(36)7(32)15(19(56-27)23(42)43)53-28-12(37)8(33)16(58-59(46,47)48)20(57-28)24(44)45/h5-20,25-28,30-37H,1-4,29H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47,48)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,25-,26-,27-,28-/m1/s1

Standard InChI Key:  CGLAJRHCOGSPRB-LVEVGGMOSA-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: 889.70

Molecular Weight (Monoisotopic): 889.1641

AlogP: -9.55

#Rotatable Bonds: 18

Polar Surface Area: 483.73

Molecular Species: ZWITTERION

HBA: 25

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 30

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.09

CX Basic pKa: 9.44

CX LogP: -8.13

CX LogD: -22.21

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: 0.71

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