ID: ALA5081916

Max Phase: Preclinical

Molecular Formula: C10H19NO14S2

Molecular Weight: 441.39

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C10H19NO14S2/c11-1-2-21-3-4-22-10-7(25-27(18,19)20)5(12)6(24-26(15,16)17)8(23-10)9(13)14/h5-8,10,12H,1-4,11H2,(H,13,14)(H,15,16,17)(H,18,19,20)/t5-,6-,7+,8+,10+/m0/s1

Standard InChI Key:  VARMJOHSRMAQJD-JAFYTLJUSA-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: 441.39

Molecular Weight (Monoisotopic): 441.0247

AlogP: -3.48

#Rotatable Bonds: 11

Polar Surface Area: 238.44

Molecular Species: ZWITTERION

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.53

CX Basic pKa: 9.45

CX LogP: -5.48

CX LogD: -9.70

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.15

Np Likeness Score: 1.17

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