ID: ALA5086877

Max Phase: Preclinical

Molecular Formula: C16H27NO17S

Molecular Weight: 537.45

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

Standard InChI:  InChI=1S/C16H27NO17S/c17-1-2-29-3-4-30-15-7(20)5(18)9(11(32-15)13(22)23)31-16-8(21)6(19)10(34-35(26,27)28)12(33-16)14(24)25/h5-12,15-16,18-21H,1-4,17H2,(H,22,23)(H,24,25)(H,26,27,28)/t5-,6-,7-,8-,9+,10+,11-,12-,15-,16-/m1/s1

Standard InChI Key:  PDXFZTFPVCNIRJ-JGFXTCLBSA-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: 537.45

Molecular Weight (Monoisotopic): 537.1000

AlogP: -5.39

#Rotatable Bonds: 12

Polar Surface Area: 291.29

Molecular Species: ZWITTERION

HBA: 15

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.09

CX Basic pKa: 9.44

CX LogP: -5.22

CX LogD: -12.32

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.09

Np Likeness Score: 1.20

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