ID: ALA5079795

Max Phase: Preclinical

Molecular Formula: C22H35NO23S

Molecular Weight: 713.57

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](OS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H35NO23S/c23-1-2-39-3-4-40-20-8(27)5(24)11(14(43-20)17(30)31)41-21-9(28)6(25)12(15(44-21)18(32)33)42-22-10(29)7(26)13(46-47(36,37)38)16(45-22)19(34)35/h5-16,20-22,24-29H,1-4,23H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37,38)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,20-,21-,22-/m1/s1

Standard InChI Key:  WVPHCZMKLZOKKV-RTKPUPKJSA-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: 713.57

Molecular Weight (Monoisotopic): 713.1321

AlogP: -7.47

#Rotatable Bonds: 15

Polar Surface Area: 387.51

Molecular Species: ZWITTERION

HBA: 20

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.09

CX Basic pKa: 9.44

CX LogP: -6.68

CX LogD: -17.26

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.06

Np Likeness Score: 0.89

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